原著論文

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原著論文

2021年度

  1. Zn-Based Metal-Organic Frameworks as Sacrificial Agents for the Synthesis of Zn/ZSM-5 Catalysts and Their Applications in the Aromatization of Methanol, Yong-Ze Tzeng, Ching-Jung Chang, Ming-Chang Yang, Meng- Jung Tsai, Kentaro Teramura, Tsunehiro Tanaka, Hwei Voon Lee, Joon Ching Juan, Jing-Yun Wu, Yu-Chuan Lin, Catal. Today, 375, 70-78 (2021).
  2. Development of Zinc Hydroxide as an Abundant and Universal Cocatalyst for the Selective Photocatalytic Conversion of CO2 by H2O, Xuanwen Xu, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ChemCatChem, 13, 4313-4317 (2021).
  3. Highly Selective Photocatalytic Conversion of Carbon Dioxide by Water over Al-SrTiO3 Photocatalyst Modified with Silver-Metal Dual Cocatalysts, Shuying Wang, Kentaro Teramura, Takashi Hisatomi, Kazunari Domen, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Sustainable Chem. Eng., 9, 9327-9335 (2021).
  4. The Electrophilicity of Surface Carbon Species in the Redox Reactions of CuO-CeO2 Catalysts, Liqun Kang, Bolun Wang, Andreas T. Güntner, Siyuan Xu, Xuhao Wan, Yiyun Liu, Sushila Marlow, Yifei Ren, Diego Gianolio, Chiu C. Tang, Vadim Murzin, Hiroyuki Asakura, Qian He, Shaoliang Guan, Juan J. Velasco-Vélez, Sotiris E. Pratsinis, Yuzheng Guo, Feng Ryan Wang, Angew. Chem. Int. Ed., 60, 14420-14428 (2021).
  5. Local structure and L1- and L3-edge X-ray Absorption Near Edge Structures of Middle Lanthanoid Elements (Eu, Gd, Tb, and Dy) in Their Complex Oxides, Hiroyuki Asakura, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, Inorg. Chem., 60, 9359-9367 (2021).
  6. Low-Temperature NOx Storage Capability of YBaCo4O7+δ Originating from Large Oxygen Nonstoichiometry, Hiroshi Okamoto, Takanobu Kajino, Hiroaki Yoto, Kazuki Tamai, Yuji Yoshiyama, Saburo Hosokawa, Tsunehiro Tanaka, Takaki Yamada, Teruki Motohashi, Ind. Eng. Chem. Res., 60, 9817-9823 (2021).
  7. NOx Storage Performance at Low Temperature over Platinum Group Metal-Free SrTiO3-Based Material, Yuji Yoshiyama, Saburo Hosokawa, Kazuki Tamai, Takanobu Kajino, Hiroaki Yoto, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 13, 29482-29490 (2021).
  8. Strong Metal-Support Interaction in Pd/Ca2AlMnO5+δ: Catalytic NO Reduction over Mn-Doped CaO Shell, Saburo Hosokawa, Yudai Oshino, Toyokazu Tanabe, Hiroaki Koga, Kosuke Beppu, Hiroyuki Asakura, Kentaro Teramura, Teruki Motohashi, Mitsutaka Okumura, Tsunehiro Tanaka, ACS Catal., 11, 7996-8003 (2021).
  9. Oxygen Release and Storage Property of Fe-Al Spinel Compounds: A Three-Way Catalytic Reaction over a Supported Rh Catalyst, Kyoko Fujita, Hiroyuki Asakura, Saburo Hosokawa, Kentaro Teramura, Masaki Kobayashi, Koji Fujita, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 13, 24615-24623 (2021).
  10. Dual Ag/Co cocatalyst synergism for the highly effective photocatalytic conversion of CO2 by H2O over Al-SrTiO3, Shuying Wang, Kentaro Teramura, Takashi Hisatomi, Kazunari Domen, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Chem. Sci., 12, 4940-4948 (2021).
  11. Shift of Active Sites via In-situ Photodeposition of Chromate Achieving Highly Selective Photocatalytic Conversion of CO2 by H2O over ZnTa2O6, Xuanwen Xu, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 298, 120508 (6 pages) (2021).
  12. Real-time Observation of the Effect of Oxygen Storage Material on Pd-based Three-Way Catalysts under Ideal Automobile Exhaust Conditions: An Operando Study, Hiroyuki Asakura, Saburo Hosokawa, Kosuke Beppu, Kazuki Tamai, Junya Ohyama, Tetsuya Shishido, Kazuo Kato, Kentaro Teramura, Tsunehiro Tanaka, Catal. Sci. Technol., 11, 6182-6190 (2021).
  13. Oxygen Storage Capacity of Co-Doped SrTiO3 with High Redox Performance, Yuji Yoshiyama, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 126, 4415-4422 (2022).
  14. In Situ Time-Resolved XAS Study on Metal-Support-Interaction-Induced Morphology Change of PtO2 Nanoparticles Supported on γ-Al2O3 Under H2 Reduction, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Catal. Today, 2022, in press, DOI: 10.1016/j.cattod.2022.02.012.
  15. Formation of CH4 at Metal–Support Interface of Pt/Al2O3 During Hydrogenation of CO2: Operando XAS-DRIFTS Study, Soichi Kikkawa, Kentaro Teramura, Kazuo Kato, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ChemCatChem, 14, e202101723 (2022).
  16. Effect of the In Situ Addition of Chromate Ions on H2 Evolution during the Photocatalytic Conversion of CO2 Using H2O as the Electron Donor, Xuanwen Xu, Hiroyuki Asakura, Saburo Hosokawa,Tsunehiro Tanaka, Kentaro Teramura, Catal. Today, (2022), in press. DOI: 10.1016/j.cattod.2022.05.045
  17. Dynamic Behavior of Pd/Ca2AlMnO5+δ for Purifying Automotive Exhaust Gases under Fluctuating Oxygen Concentration, Saburo Hosokawa, Yudai Oshino, Kosuke Beppu, Toyokazu Tanabe, Teruki Motohashi, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, (2022), in press. DOI: 10.1016/j.cattod.2022.06.030
  18. Tuning Ag-modified NaTaO3 to Achieve High CO Selectivity for the Photocatalytic Conversion of CO2 Using H2O as the Electron Donor, Xuanwen Xu, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Kentaro Teramura, Appl. Catal. B, Environmental, 320, 121885 (9 pages) (2023).
  19. Exploring Effective Non-metal Inorganic Cocatalysts for the Photocatalytic Conversion of CO2 Using H2O as an Electron Donor, Xuanwen Xu, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Kentaro Teramura, ACS Applied Energy Materials, 5, 11379-11385 (2022).
  20. High Selectivity toward CO Evolution for the Photocatalytic Conversion of CO2 by H2O as an Electron Donor over Ag-loaded β-Ga2O3, Xuanwen Xu, Tsunehiro Tanaka, Kentaro Teramura, Appl. Catal. B, Environmental, 321, 122027 (10 pages) (2023).
  21. Enhanced Catalytic NO Reduction in NO-CO-C3H6-O2 Reaction Using Pseudo-Spinel (NiCu)Al2O4 Supported on γ-Al2O3, H. Yoshida, H. Oyama, R. Shiomori, T. Hirakawa, J. Ohyama, M. Machida, ACS Catalysis, 11, 7302-7309 (2021).
  22. In-Situ Diffuse Reflectance Spectroscopy Analysis of Pd/CeO2-ZrO2 Model Three-Way Catalysts under Lean-Rich Cycling Condition, A. Fujiwara, H. Yoshida, J. Ohyama, M. Machida, Catalysis Today, 376, 269-275 (2021).
  23. Catalyst Deactivation via Rhodium-Support Interactions under High-Temperature Oxidizing Conditions: A Comparative Study on Hexaaluminates versus Al2O3, M. Machida, Y. Uchida, Y. Ishikawa, M. Tsushida, J. Ohyama, H. Yoshida, Y. Endo, Y. Nagao, ACS Catalysis, 11, 9462-9470 (2021).
  24. Pt-Modified Nanometric Rh Overlayer as an Efficient Three-Way Catalyst under Lean Conditions, H. Yoshida, Y. Kuzuhara, T. Koide, J. Ohyama, M. Machida, Catalysis Today, 375, 258-263 (2021).
  25. Activity-Composition Relationships of Fe-Ni-Cu Ternary Nanoparticles for Three-Way Catalysts Free of Precious Metals, T. Hirakawa, Y. Shimokawa, Y. Miyahara, M. Tsushida, H. Yoshida, J. Ohyama, M. Machida, ACS Applied Nano Materials, 4, 3437-3446 (2021).
  26. Metal-Support Interactions in Rhodium Catalysts Supported on Tetravalent Metal Pyrophosphates (MP2O7; M = Si, Ti, and Zr), M. Machida, H. Yoshida, T. Hamada, M. Tsushida, S. Hinokuma, Y. Nagao, The Journal of Physical Chemistry C, 125, 24920-24929 (2021).
  27. A Comparative Study of Various Transition Metal Overlayer Catalysts for Low-Temperature NH3 Oxidation, M. Machida, Y. Tokudome, A. Maeda, T. Sato, H. Yoshida, J. Ohyama, K. Fujii, N. Ishikawa, Catalysis Today, 384-386, 70-75 (2022).
  28. Few-nm-Sized, Phase-Pure Au5Sn Intermetallic Nanoparticles: Synthesis and Characterization, Satoshi Osugi, Shinjiro Takano, Shinya Masuda, Koji Harano, Tatsuya Tsukuda, Dalton Trans., 50, 5177-5183 (2021).
  29. New Magic Au24 Cluster Stabilized by PVP: Selective Formation, Atomic Structure, and Oxidation Catalysis, Shingo Hasegawa, Shinjiro Takano, Koji Harano, Tatsuya Tsukuda, JACS Au, 1, 660-668 (2021).
  30. Ligand Effects on the Structures of [Au23L6(C≡CPh)9]2+ (L = N-Heterocyclic Carbene vs Phosphine) with Au17 Superatomic Cores, Koto Hirano, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. C, 125, 9930-9936 (2021).
  31. Atomically-Ordered Trimetallic Superatoms M@Au6Ag6 (M = Pd, Pt): Synthesis and Photoluminescence Properties, Shinjiro Takano, Tatsuya Tsukuda, Chem. Lett., 50, 1419-1422 (2021).
  32. Photoluminescence of Doped Superatoms M@Au12 (M = Ru, Rh, Ir) Homoleptically Capped by (Ph2)PCH2P(Ph2): Efficient Room-Temperature Phosphorescence from Ru@Au12, Shinjiro Takano, Haru Hirai, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, Tatsuya Tsukuda, J. Am. Chem. Soc., 143, 28, 10560-10564 (2021).
  33. Effects of π-Electron Systems on Optical Activity of Au11 Clusters Protected by Chiral Diphosphines, Naoaki Shinjo, Shinjiro Takano, Tatsuya Tsukuda, Bull. Korean Chem. Soc., 42, 1265-1268 (2021).
  34. Synergistic Effect in Ir- or Pt-Doped Ru Nanoparticles: Catalytic Hydrogenation of Carbonyl Compounds under Ambient Temperature and H2 Pressure, Shotaro Matsuda, Shinya Masuda, Shinjiro Takano, Nobuyuki Ichikuni, Tatsuya Tsukuda, ACS Catal., 11, 10502-10507 (2021).
  35. Chemical Transformations of [MAu8(PPh3)8]2+ (M = Pt, Pd) and [Au9(PPh3)8]3+ in Methanol Induced by Irradiation of Atmospheric Pressure Plasma, Sojiro Emori, Shinjiro Takano, Kiichirou Koyasu, Tatsuya Tsukuda, J. Chem. Phys., 155, 124312 (8 pages) (2021).
  36. Ligand Effects on the Hydrogen Evolution Reaction Catalyzed by Au13 and Pt@Au12: Alkynyl vs Thiolate, Xiang Li, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. C, 125, 23226-23230 (2021).
  37. A Unified View on Varied Ultrafast Dynamics of the Primary Process in Microbial Rhodopsins, Chun-Fu Chang, Hikaru Kuramochi, Manish Singh, Rei Abe-Yoshizumi, Tatsuya Tsukuda, Hideki Kandori, Tahei Tahara, Angew. Chem., Int. Ed., 61, e202111930 (9 pages) (2022).
  38. Critical Role of CF3 Groups in the Electronic Stabilization of [PdAu24(C≡C6H3(CF3)2)18]2– as Revealed by Gas-Phase Anion Photoelectron Spectroscopy, Shun Ito, Kiichirou Koyasu, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. Lett., 12, 10417-10421 (2021).
  39. Decorating an anisotropic Au13 core with dendron thiolates: enhancement of optical absorption and photoluminescence, Tsubasa Omoda, Shinjiro Takano, Shinya Masuda, Tatsuya Tsukuda, Chem. Commun., 57, 12159-12162 (2021).
  40. A Face-to-Face Dimer of Au3 Superatoms Supported by Interlocked Tridentate Scaffolds Formed in Au18S2(SR)12, Taro Shigeta, Shinjiro Takano, Tatsuya Tsukuda, Angew. Chem., Int. Ed., 61, e202113275 (5 pages) (2022).
  41. Synthesis of active, robust and cationic Au25 cluster catalysts on double metal hydroxide by long-term oxidative aging of Au25(SR)18, Shinya Masuda, Shinjiro Takano, Seiji Yamazoe, Tatsuya Tsukuda, Nanoscale, 14, 3031-3039 (2022).
  42. Synthesis and Characterization of Enantiopure Chiral Bis NHC-Stabilized Edge-Shared Au10 Nanocluster with Unique Prolate Shape, Renee W. Y. Man, Hong Yi, Sami Malola, Shinjiro Takano, Tatsuya Tsukuda, Hannu Häkkinen, Masakazu Nambo, Cathleen M. Crudden, J. Am. Chem. Soc., 144, 2056–2061 (2022).
  43. Controlled Synthesis of Diphosphine-Protected Gold Cluster Cations Using Magnetron Sputtering Method, Lewei Wang, Tsubasa Omoda, Kiichirou Koyasu, Tatsuya Tsukuda, Molecules, 27, 1330 (8 pages) (2022).
  44. Lean NOx Reduction by In-Situ-Formed NH3 under Periodic Lean/Rich Conditions over Rhodium-Loaded Al-Rich Beta Zeolites, Shunsaku Yasumura, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, ACS Catal., 11, 12293-12300 (2021).
  45. Analogous Mechanistic Features of NH3-SCR over Vanadium Oxide and Copper Zeolite Catalysts, Hiroe Kubota, Takashi Toyao, Zen Maeno, Yusuke Inomata, Toru Murayama, Naoto Nakazawa, Satoshi Inagaki, Yoshihiro Kubota, Ken-ichi Shimizu, ACS Catal., 11, 11180-11192 (2021).
  46. Roles of the basic metals La, Ba, and Sr as additives in Al2O3-supported Pd-based three-way catalysts, Yuan Jing, Gang Wang, Kah Wei Ting, Zen Maeno, Kazumasa Oshima, Shigeo Satokawa, Shuhei Nagaoka, Ken-ichi Shimizu, Takashi Toyao, J. Catal., 400, 387-396 (2021).
  47. Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine-Learning Method to Identify Novel Catalysts, Shinya Mine, Motoshi Takao, Taichi Yamaguchi, Takashi Toyao, Zen Maeno, S. M. A. Hakim Siddiki, Satoru Takakusagi, Ken-ichi Shimizu, Ichigaku Takigawa, ChemCatChem, 13, 3636-3655 (2021).
  48. In Situ/Operando IR and Theoretical Studies on the Mechanism of NH3-SCR of NO/NO2 over H-CHA Zeolites, Chong Liu, Grazia Malta, Hiroe Kubota, Kenichi Kon, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, J. Phys. Chem. C, 125, 13889-13899 (2021).
  49. Selective catalytic reduction of NO over Cu-AFX zeolites: Mechanistic insights from in situ/operando spectroscopic and DFT studies, Chong Liu, Hiroe Kubota, Takehiro Amada, Takashi Toyao, Zen Maeno, Masaru Ogura, Naoto Nakazawa, Satoshi Inagaki, Yoshihiro Kubota, Ken-ichi Shimizu, Catalysis Science & Technology, 11, 4459-4470 (2021).
  50. Transformation of Bulk Pd to Pd Cations in Small-Pore CHA Zeolites Facilitated by NO, Shunsaku Yasumura, Hajime Ide, Taihei Ueda, Yuan Jing, Chong Liu, Kenichi Kon, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, JACS Au, 1, 201-211 (2021).
  51. Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach, Nobutsugu Hamamoto, Toshinobu Tatsumi, Motoshi Takao, Takashi Toyao, Yoyo Hinuma, Ken-ichi Shimizu, Takashi Kamachi, J. Phys. Chem. C, 125, 3827-3844 (2021).
  52. Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3, Yoyo Hinuma, Shinya Mine, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Phys. Chem. Chem. Phys., 23, 16577-16593 (2021).
  53. Doubly Decorated Platinum-Gallium Intermetallics as Stable Catalysts for Propane Dehydrogenation, Yuki Nakaya, Feilong Xing, Hyungwon Ham, Ken-ichi Shimizu, Shinya Furukawa, Angew. Chem. Int. Ed., 60, 19715-19719 (2021).
  54. Reverse water-gas shift reaction over Pt/MoOx/TiO2: reverse Mars-van Krevelen mechanism via redox of supported MoOx, Shinya Mine, Taichi Yamaguchi, Kah Wei Ting, Zen Maeno, S. M. A. Hakim Siddiki, Kazumasa Oshima, Shigeo Satokawa, Ken-ichi Shimizu, Takashi Toyao, Catal. Sci. Technol., 11, 4172-4180 (2021).
  55. Catalytic Methylation of m-Xylene, Toluene, and Benzene Using CO2 and H2 over TiO2-Supported Re and Zeolite Catalysts: Machine-Learning-Assisted Catalyst Optimization, Kah Wei Ting, Haruka Kamakura, Sharmin S. Poly, Motoshi Takao, S. M. A. Hakim Siddiki, Zen Maeno, Koichi Matsushita, Ken-ichi Shimizu, Takashi Toyao, ACS Catalysis, 11, 5829-5838 (2021).
  56. Silica-decorated Ni-Zn alloy as a highly active and selective catalyst for acetylene semihydrogenation, Wiyanti F. Simanullang, Jiamin Ma, Ken-ichi Shimizu, Shinya Furukawa, Catal. Sci. Technol., 11, 4016-4020 (2021).
  57. Silica-Decoration Boosts Ni Catalysis for (De)hydrogenation: Step‐Abundant Nanostructures Stabilized by Silica, Hyungwon Ham, Wiyanti F. Simanullang, Yasuharu Kanda, Yu Wen, Ayako Hashimoto, Hideki Abe, Kenichi Shimizu, Shinya Furukawa, ChemCatChem, 13, 1306-1310 (2021).
  58. Hydrolysis of amides to carboxylic acids catalyzed by Nb2O5, S. M. A. Hakim Siddiki, Md. Nurnobi Rashed, Abeda Sultana Touchy, Md. A. R. Jamil, Yuan Jing, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Catal. Sci. Technol., 11, 1949-1960 (2021).
  59. Ammonia synthesis over lanthanoid oxide-supported ruthenium catalysts, S. Miyahara, K. Sato, Y. Kawano, K. Imamura, Y. Ogura, K. Tsujimaru, K. Nagaoka, Catalysis Today, 376, 36-40 (2021).
  60. Highly Stable and Active Solid-Solution-Alloy Three-Way Catalyst by Utilizing Configurational-Entropy Effect, K. Kusada, D. Wu, Y. Nanba, M. Koyama, T. Yamamoto, X. Q. Tran, T. Toriyama, S. Matsumura, A. Ito, K. Sato, K. Nagaoka, O. Seo, C. Song, Y. Chen, N. Palina, L. S. R. Kumara, S. Hiroi, O. Sakata, S. Kawaguchi, Y. Kubota, H. Kitagawa, Adv. Mater., 33, 2005206 (7 pages) (2021).
  61. One-pot synthesis of cyclohexylamine and N-aryl pyrroles via hydrogenation of nitroarenes over Pd0.5Ru0.5-PVP catalyst, C. Chaudhari, K. Sato, Y. Ikeda, K. Terada, N. Abe, K. Nagaoka, New J. Chem., 45, 9743-9746 (2021).
  62. Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-Noble Metal Catalysts for Ammonia Synthesis under Mild Reaction Conditions, K. Sato, S. Miyahara, K. Tsujimaru, Y. Wada, T. Toriyama, T. Yamamoto, S. Matsumura, K. Inazu, H. Mohri, T. Iwasa, T. Taketsugu, K. Nagaoka, ACS Catal., 11, 13050-13061 (2021).
  63. Rh-PVP catalyzed reductive amination of phenols by ammonia or amines to cyclohexylamines under solvent-free conditions, C. Chaudhari, K. Sato, R. Saeki, Y. Nishida, M. Shiraishi, K. Nagaoka, Chem. Lett., 51, 81-84 (2022).
  64. Direct high-purity hydrogen production from ammonia by using a membrane reactor combining V-10mol% Fe hydrogen permeable alloy membrane with Ru/Cs2O/Pr6O11 ammonia decomposition catalyst, K. Omata, K. Sato, K. Nagaoka, H. Yukawa, Y. Matsumoto, T. Nambu, Int. J. Hydrogen Energy, 47, 8372-8381 (2021).
  65. Nitrile hydrogenation to secondary amines under ambient conditions over palladium-platinum random alloy nanoparticles, Y. Nishida, C. Chaudhari, K. Sato, H. Yamada, T. Toriyama, T. Yamamoto, S. Matsumura, S. M. Aspera, H. Nakanishi, M. Haneda, K. Nagaoka, Catal. Sci. Technol., 12, 4128–4137 (2022).
  66. Operando Spectroscopic Study of the Dynamics of Ru Catalyst During Preferential Oxidation of CO and the Prevention of Ammonia Poisoning by Pt, K. Sato, S. Zaitsu, G. Kitayama, S. Yagi, Y. Kayada, Y. Nishida, Y. Wada, K. Nagaoka, JACS Au, 2, 1627–1637 (2022).
  67. Hydrogen Spillover-driven Synthesis of High-entropy Alloy Nanoparticles as a Robust Catalyst for CO2 Hydrogenation, Kohsuke Mori, Naoki Hashimoto, Naoto Kamiuchi, Hideto Yoshida, Hisayoshi Kobayashi, Hiromi Yamashita, Nature Communications, 12, 3884-3894 (2021).
  68. Photoreduction of Carbon Dioxide to Formic Acid with Fe-Based MOFs: The Promotional Effects of Heteroatom Doping and Alloy Nanoparticle Confinement, Kohsuke Mori, Jumpei Matsuo, Yoshifumi Kondo, Hiroto Hata, Hiromi Yamashita, ACS Applied Energy Materials, 4, 11634-11642 (2021).
  69. PdAg Nanoparticles Supported on an Amine-functionalized MOF as a Photo-switchable Catalyst for Hydrogen Storage/Delivery Mediated by CO2/Formic Acid, Kohsuke Mori, Jumpei Matsuo, Hiromi Yamashita, Chemistry Letters, 50, 607-610 (2021).
  70. A Quasi-stable Molybdenum Sub-oxide with Abundant Oxygen Vacancies that Promotes CO2 Hydrogenation to Methanol, Yasutaka Kuwahara, Takashi Mihogi, Koji Hamahara, Kazuki Kusu, Hisayoshi Kobayashi, Hiromi Yamashita, Chemical Science, 12, 9902-9915 (2021).
  71. Hydrodeoxygenation of Aromatic Ketones under Mild Conditions over Pd-loaded Hydrogen Molybdenum Bronze with Plasmonic Features, Yasutaka Kuwahara, Masahiro Okada, Hao Ge, Hiromi Yamashita, Chemistry Letters, 51, 166–169 (2021).
  72. Catalytic and Photocatalytic Epoxidation over Microporous Titanosilicates with Nanosheet or Layered Structure, Yukari Yamazaki, Jan Přech, Yasutaka Kuwahara, Kohsuke Mori, Jiří Čejka, Hiromi Yamashita, Catalysis Today, 376, 28-35 (2021).
  73. Enhanced Catalysis of Plasmonic Silver Nanoparticles by Combination of Macro/Mesoporous Nanostructured Silica Support, Yukari Yamazaki, Yasutaka Kuwahara, Kohsuke Mori, Takashi Kamegawa, Hiromi Yamashita, The Journal of Physical Chemistry C, 125, 9150-9157 (2021).
  74. Defect Engineering of Pt/TiO2-x Photocatalysts via Reduction Treatment Assisted by Hydrogen Spillover, Yukari Yamazaki, Kohsuke Mori, Yasutaka Kuwahara, Hisayoshi Kobayashi, Hiromi Yamashita, ACS Applied Materials & Interfaces, 13, 48669-48678 (2021).
  75. Introduction of a Secondary Ligand into Titanium-based Metal-organic Frameworks for Visible-light-driven Photocatalytic Hydrogen Peroxide Production from Dioxygen Reduction, Xiaolang Chen, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 9, 2815-2821 (2021).
  76. Visible-Light-Driven Hydrogen Peroxide Production from Water and Dioxygen by Perylene Diimides Modified Titanium-Based Metal-Organic Frameworks, Xiaolang Chen, Yoshifumi Kondo, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 9, 26371-26380 (2021).
  77. Heterometallic and Hydrophobic Metal-Organic Frameworks as Durable Photocatalysts for Boosting Hydrogen Peroxide Production in a Two-phase System, Xiaolang Chen, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, ACS Applied Energy Materials, 4, 4823-4830 (2021).
  78. Pd-Cu Single-atom Alloy Nanoparticles Confined within Mesoporous Hollow Carbon Spheres for Hyrogenation of CO2 to Formate, Guoxiang Yang, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, The Journal of Physical Chemistry C, 125, 3961-3971 (2021).
  79. PdAg Alloy Nanoparticles Encapsulated in N-doped Microporous Hollow Carbon Spheres for Hydrogenation of CO2 to Formate, Guoxiang Yang, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Applied Catalysis B: Environmental, 283, 119628 (13 pages) (2021).
  80. Ru Complex and N, P-Containing Polymers Confined Within Mesoporous Hollow Carbon Spheres for Hydrogenation of CO2 to Formate, Guoxiang Yang, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Nano Research, in press. DOI: 10.1007/s12274-021-3792-2.
  81. Dual Role of Missing-linker Defects Terminated by Acetate Ligands in a Zirconium-based MOF in Promoting Photocatalytic Hydrogen Peroxide Production, Yoshifumi Kondo, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, The Journal of Physical Chemistry C, 125, 27909–27918 (2021).
  82. How the Morphology of NiOx-decorated CeO2 Nanostructures Affects Catalytic Properties in CO2 Methanation, Naoki Hashimoto, Kohsuke Mori, Kohei Asahara, Shun Shibata, Hirotaka Jida, Yasutaka Kuwahara, Hiromi Yamashita, Langmuir, 37, 5376-5384 (2021).
  83. The Modification of Ti-doped Hematite Photoanode with Quasi-molecular Cocatalyst: A Comparison of Improvement Mechanism Between Non-noble and Noble Metals, Ruiling Wang, Yasutaka Kuwahara, Kohsuke Mori, Xufang Qian, Yixin Zhao, Hiromi Yamashita, ChemSusChem, 14, 2180-2187 (2021).
  84. Plasmon-induced Catalytic CO2 Hydrogenation by a Nano-sheet Pt/HxMoO3-y Hybrid with Abundant Surface Oxygen Vacancies, Hao Ge, Yasutaka Kuwahara, Kazuki Kusu, Hiromi Yamashita, Journal of Materials Chemistry A, 9, 13898-13907 (2021).
  85. Promotional Effect of Surface Plasmon Resonance on Direct Formation of Hydrogen Peroxide from H2 and O2 over Pd/Graphene-Au Nanorod Catalytic System, Takeharu Yoshi, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Journal of Catalysis, 394, 259-265 (2021).
  86. Self-assembled Core-shell Nanocomposite Catalysts Consisting of Single-site Co-coordinated g-C3N4 and Au Nanorods for Plasmon-enhanced CO2 Reduction, Takeharu Yoshi, Kenjirou Tamaki, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Journal of CO2 Utilization, 52, 10169 (8 pages) (2021).
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  93. Structure-Property Relationships of Pt-Sn Nanoparticles Supported on Al2O3 for the Dehydrogenation of Methylcyclohexane, Kazumasa Murata, Natsuki Kurimoto, Yuta Yamamoto, Akira Oda, Junya Ohyama, Atsushi Satsuma, ACS Appl. Nano Mater., 4, 4532-4541 (2021).
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  96. Rational Design of ZSM-5 Zeolite Containing High Concentration Single Fe Site Capable of Partial Oxidation of Methane with High Turnover Frequency, Akira Oda, Koshiro Aono, Naoya Murata, Kazumasa Murata, Masazumi Yasumoto, Nao Tsunoji, Kyoichi Sawabe, Atsushi Satsuma, Catal. Sci. Technol., 12, 542–550 (2022).
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  99. Orbital Trap of Xenon: Driving Force Distinguishing between Xe and Kr Found at a Single Ag(I) Site in MFI Zeolite at Room Temperature, Akira Oda, Hiroe Kouzai, Kyoichi Sawabe, Atsushi Satsuma, Takahiro Ohkubo, Kazuma Gotoh, Yasushige Kuroda, J. Phys. Chem. C, 126, 8312–8326 (2022).
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  119. Observation of adsorbed hydrogen species on supported metal catalysts by inelastic neutron scattering, H. Yoshida, A. Yamamoto, S. Hosokawa, S. Yamazoe, S. Kikkawa, K. Hara, M. Nakamura, K. Kamazawa, T. Tanaka, Top. Catal., 64, 660-671 (2021).
  120. Visible light-induced Minisci reaction through photoexcitation of surface Ti-peroxo species, Shimpei Naniwa, Akira Yamamoto, Hisao Yoshida, Catal. Sci. Technol., 11, 3376-3384 (2021).
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  133. An overlooked issue for high-voltage Li-ion batteries: Suppressing the intercalation of anions into conductive carbon, Seongjae Ko, Yuki Yamada, Atsuo Yamada, Joule, 5, 998-1009 (2021).
  134. Rational Electrolyte Design to Form Inorganic–Polymeric Interphase on Silicon-Based Anodes, Shaoxiong Yang, Yuping Zhang, Zhongliang Li, Norio Takenaka, Yan Liu, Hanqin Zou, Wenting Chen, Mingcong Du, Xu-Jia Hong, Rui Shang, Eiichi Nakamura, Yue-Peng Cai, Ya-Qian Lan, Qifeng Zheng, Yuki Yamada, Atsuo Yamada, ACS Energy Lett., 6, 1811-1820 (2021).
  135. Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism, Norio Takenaka, Amine Bouibes, Yuki Yamada, Masataka Nagaoka, Atsuo Yamada, Adv. Mater., 33, 2100574 (15 pages) (2021).
  136. Concentrated Electrolytes Widen the Operating Temperature Range of Lithium-Ion Batteries, Jianhui Wang, Qifeng Zheng, Mingming Fang, Seongjae Ko, Yuki Yamada, Atsuo Yamada, Adv. Sci., 8, 2170117 (10 pages) (2021).
  137. Soft X-ray Emission Studies on Hydrate-Melt Electrolytes, Tatau Shimada, Norio Takenaka, Eriko Watanabe, Yuki Yamada, Yi-Tao Cui, Yoshihisa Harada, Masashi Okubo, Atsuo Yamada, J. Phys. Chem. B, 125, 11534-11539 (2021).
  138. Square-Scheme Electrochemistry in Battery Electrodes, Masashi Okubo, Kosuke Kawai, Zihan Ma, Atsuo Yamada, Acc. Mater. Res., 3, 33-41 (2022).
  139. Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups, Tatau Shimada, Norio Takenaka, Yasunobu Ando, Minoru Otani, Masashi Okubo, Atsuo Yamada, Chemistry of Materials, 34, 2069-2075 (2022).
  140. Kinetic square scheme in oxygen-redox battery electrodes, Kosuke Kawai, Xiang-Mei Shi, Norio Takenaka, Jeonguk Jang, Mortemard de Boisse Benoit, Akihisa Tsuchimoto, Daisuke Asakura, Jun Kikkawa, Masanobu Nakayama, Masashi Okubo, Atsuo Yamada, Energy and Environmental Science, 15, 2591-2600 (2022).
  141. Effect of Na3BO3 Addition into Na3V2(PO4)3 Single-Phase All-Solid-State Batteries, Akira Nishio, Nobuaki Shirai, Atsushi Inoishi, Shigeto Okada, Electrochemistry, 89, 244-249 (2021).
  142. The In-situ Formation of an Electrolyte via the Lithiation of Mg(BH4)2 in an All-solid-state Lithium Battery, Hiroki Sato, Atsushi Inoishi, Ryo Sakamoto, Hironari Minami, Hiroaki Izumi, Shigeto Okada, Chemical Communications, 57, 2605-2608 (2021).
  143. Synthesis of bimetallic sulfide FeCoS4@carbon nanotube graphene hybrid as a high-performance anode material for sodium-ion batteries, Zhiqiang Hao, Nikolay Dimov, Jeng-Kuei Chang, Shigeto Okada, Chemical Engineering Journal, 423, 130070 (9 pages) (2021).
  144. Tin Phosphide-carbon Composite as a High-performance Anode Material for Sodium-ion Batteries with High Energy Density, Zhiqiang Hao, Nikolay Dimov, Jeng-Kuei Chang, Shigeto Okada, Journal of Energy Chemistry, 64, 463-474 (2021).
  145. A Trifluoroacetate-based Concentrated Electrolyte for Symmetrical Aqueous Sodium-ion Battery with NASICON-type Na2VTi(PO4)3 Electrodes, Kosuke Nakamoto, Ryo Sakamoto, Yuki Nishimura, Jingyu Xia, Masato Ito, Shigeto Okada, Electrochemistry, 89, 415-419 (2021).
  146. Thermal risk evaluation of concentrated electrolytes for Li-ion batteries, Liwei Zhao, Atsushi Inoishi, Shigeto Okada, Journal of Power Sources Advances, 12, 100079 (8 pages) (2021).
  147. Exploring the Sodium-storage Mechanism of Nanosized Disodium Rhodizonate as the Anode Active Material, Zhiqiang Hao, Nikolay Dimov, Akira Nishio, Ryo Sakamoto, Shigeto Okada, Adv. Sustain. Syst., 6, 2100385 (9 pages) (2022).
  148. 23Na solid-state NMR analyses for Na-ion batteries and materials, Kazuma Gotoh, Batteries & Supercaps, 4, 1267-1278 (2021).
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  150. Phase evolution of electrochemically potassium intercalated graphite, Hiroo Onuma, Kei Kubota, Shotaro Muratsubaki, Wataru Ota, Maxim Shishkin, Hirofumi Sato, Koichi Yamashita, Satoshi Yasuno, Shinichi Komaba, Journal of Materials Chemistry A, 9, 11187-11200 (2021).
  151. Effect of Crystallinity of Synthetic Graphite on Electrochemical Potassium Intercalation into Graphite, Daisuke Igarashi, Kei Kubota, Tomooki Hosaka, Ryoichi Tatara, Tsuyoshi Inose, Yuji Ito, Hirofumi Inoue, Masataka Takeuchi, Shinichi Komaba, Electrochemistry, 89, 433-438 (2021).
  152. Impact of Mg and Ti doping in O3 type NaNi1/2Mn1/2O2 on reversibility and phase transition during electrochemical Na intercalation, Kei Kubota, Naoya Fujitani, Yusuke Yoda, Kazutoshi Kuroki, Yusuke Tokita, Shinichi Komaba, Journal of Materials Chemistry A, 9, 12830-12844 (2021).
  153. A vanadium-based oxide-phosphate-pyrophosphate framework as a 4 V electrode material for K-ion batteries, Mirai Ohara, A. Shahul Hameed, Kei Kubota, Akihiro Katogi, Kuniko Chihara, Tomooki Hosaka, Shinichi Komaba, Chemical Science, 12, 12383-12390 (2021).
  154. 1,3,2-Dioxathiolane 2,2-Dioxide as an Electrolyte Additive for K-Metal Cells, Tomooki Hosaka, Taiga Fukabori, Tatsuo Matsuyama, Ryoichi Tatara, Kei Kubota, Shinichi Komaba, ACS Energy Letters, 6, 3643-3649 (2021).
  155. Structural change induced by electrochemical sodium extraction from layered O’3-NaMnO2, Kei Kubota, Masahiro Miyazaki, Eun Jeong Kim, Hiroaki Yoshida, Prabeer Barpanda, Shinichi Komaba, Journal of Materials Chemistry A, 9, 26810-26819 (2021).
  156. プルシアンブルー類似体へのナトリウムおよびカリウムインサーションの蓄電池応用, 保坂知宙, 久保田圭, 駒場慎一, Accounts of Materials & Surface Research, 6, 139-150 (2021).
  157. Na Diffusion in Hard Carbon Studied with Positive Muon Spin Rotation and Relaxation, Kazuki Ohishi, Daisuke Igarashi, Ryoichi Tatara, Shoichiro Nishimura, Akihiro Koda, Shinichi Komaba, Jun Sugiyama, ACS Physical Chemistry Au, 2, 98-107 (2022).
  158. Active material and interphase structures governing performance in sodium and potassium ion batteries, Eun Jeong Kim, P. Ramesh Kumar, Zachary T. Gossage, Kei Kubota, Tomooki Hosaka, Ryoichi Tatara, Shinichi Komaba, Chemical Science, 13, 6121-6158 (2022).
  159. All-Solid-State Potassium Polymer Batteries Enabled by the Effective Pretreatment of Potassium Metal, Mizuki Hamada, Ryoichi Tatara, Kei Kubota, Shinichi Kumakura, Shinichi Komaba, ACS Energy Letters, 7(7), 2244–2246 (2022).
  160. Superconcentrated NaFSA-KFSA Aqueous Electrolytes for 2 V-Class Dual-Ion Batteries, Tomooki Hosaka, Ayumi Noda, Kei Kubota, Kento Chiguchi, Yuki Matsuda, Kazuhiko Ida, Satoshi Yasuno, Shinichi Komaba, ACS Applied Materials & Interfaces, 14, 23507–23517 (2022).
  161. Density Functional Theory Studies on Li Metal Electrode/Garnet-Type Li7La3Zr2O12 Solid Electrolyte Interfaces for Application in All-Solid-State Batteries, Rinon Iwasaki, Kunihiro Ishida, Risa Yasuda, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Naoki Watanabe, Phys. status solidi, 2100546 (7 pages) (2022).
  162. Chemical Composition Data-Driven Machine-Learning Prediction for Phase Stability and Materials Properties of Inorganic Crystalline Solids, Taruto Atsumi, Kosei Sato, Yudai Yamaguchi, Masato Hamaie, Risa Yasuda, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ichiro Takeuchi, Phys. status solidi, 2100525 (7 pages) (2022).
  163. Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor, Ryo Kobayashi, Koki Nakano, Masanobu Nakayama, Acta Materia., 226, 117596 (8 pages) (2022).
  164. Octahedral Tilting and Modulation Structure in Perovskite-Related Compound La1/3NbO3, Yusuke Sakai, Daisuke Urushihara, Toru Asaka, Koichiro Fukuda, Zijian Yang, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Phys. status solidi, 2100561 (8 pages) (2022).
  165. Density Functional Theory and Machine Learning Based Analyses for Improved Surface Stability of a BaTiO3-Coated LiCoO2 Positive Electrode Material, Kunihiro Ishida, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Takashi Teranishi, Naoki Watanabe, Phys. status solidi, 2100526 (7 pages) (2022).
  166. Synthesis and structural characterization of U-phase, [3Ca2Al(OH)6][Na(H2O)6(SO4)2·6H2O] layered double hydroxide, Daisuke Urushihara, Toru Asaka, Maho Harada, Sayaka Kondo, Masanobu Nakayama, Masataka Ogino, Eiji Owaki, Koichiro Fukuda, J. Solid State Chem., 306, 122730 (6 pages) (2022).
  167. Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type LiZr2(PO4)3 Solid Electrolytes, Koki Nakano, Naoto Tanibata, Hayami Takeda, Ryo Kobayashi, Masanobu Nakayama, Naoki Watanabe, J. Phys. Chem. C, 125, 23604-23612 (2021).
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  169. First-principles study of the morphology and surface structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 perovskites as air electrodes for solid oxide fuel cells, Masanobu Nakayama, Katsuya Nishii, Kentaro Watanabe, Naoto Tanibata, Hayami Takeda, Takanori Itoh, Toru Asaka, Sci. Technol. Adv. Mater.: Methods, 1, 24-33 (2021).
  170. Ultrafast charge transfer at the electrode-electrolyte interface via an artificial dielectric layer, Takashi Teranishi, Kaisei Kozai, Sou Yasuhara, Shintaro Yassui, Naoyuki Ishida, Kunihiro Ishida, Masanobu Nakayama, Akira Kishimoto, J. Power Sources, 494, 229710 (8 pages) (2021).
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  172. Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions, Yosuke Ugata, Shohei Sasagawa, Ryoichi Tatara, Kazuhide Ueno, Masayoshi Watanabe, Kaoru Dokko, The Journal of Physical Chemistry B, 125, 6600-6608 (2021).
  173. Solvate electrolytes for Li and Na batteries: structures, transport properties, and electrochemistry, Yosuke Ugata, Keisuke Shigenobu, Ryoichi Tatara, Kazuhide Ueno, Masayoshi Watanabe, Kaoru Dokko, Physical Chemistry Chemical Physics, 23, 21419-21436 (2021).
  174. Electrochemical Properties of Poly(vinylidene fluoride-co-hexafluoropropylene) Gel Electrolytes with High-Concentration Li Salt/Sulfolane for Lithium Batteries, Ji-young Ock, Miki Fujishiro, Kazuhide Ueno, Masayoshi Watanabe, Kaoru Dokko, Electrochemistry, 89, 567-572 (2021).
  175. Highly Concentrated Electrolyte Solution of NaN(SO2F)2/3-Methylsulfolane Showing High Na-Ion Transference Number under Anion-Blocking Conditions, Ryoichi Tatara, Yukihiro Okamoto, Yosuke Ugata, Kazuhide Ueno, Masayoshi Watanabe, Kaoru Dokko, Electrochemistry, 89, 590-596 (2021).
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  282. Elucidation of Adhesive Interaction between Epoxy Molding Compound and Cu Lead Frames, N. Tsurumi, Y. Tsuji, N. Masago, K. Yoshizawa, ACS Omega, 6, 34173-34184 (2021).
  283. Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure, S. Nakamura, Y. Tsuji, K. Yoshizawa, Langmuir, 37, 14724-14732 (2021).
  284. Comparative study of the ideal and actual adhesion interfaces of the die bonding structure using conductive adhesives, Naoaki Tsurumi, Yuta Tsuji, Taiki Baba, Hiroyuki Murata, Noriyuki Masago, Kazunari Yoshizawa, J. Adhes. Sci. Tech., 98, 24-48 (2022).
  285. Theoretical Investigation into Selective Benzene Hydroxylation by Ru-Substituted Keggin-Type Polyoxometalates, K. Ikeda, K. Yoshizawa, Y. Shiota, Inorg. Chem., 61, 10-14 (2022).
  286. Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems, Y. Tsuji, K. Okazawa, K. Kurino, K. Yoshizawa, J. Phys. Chem. C, 126, 3244-3256 (2022).
  287. Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions, K. Okazawa. Y. Tsuji, K. Yoshizawa, J. Chem. Phys., 156, 091102 (8 pages) (2022).
  288. Mechanistic study on reduction of nitric oxide to nitrous oxide using a dicopper complex, Yohei Kametani, Tsukasa Abe, Kazunari Yoshizawa, Yoshihito Shiota, Dalton Trans., 51, 5399-5403 (2022).
  289. Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surface: A Density Functional Theory Study, Yosuke Sumiya, Yuta Tsuji, Kazunari Yoshizawa, ACS Omega, 7, 17393-17400 (2022).
  290. Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resin and Aluminum Surface, Shin Nakamura, Satoru Yamamoto, Yuta Tsuji, Keiji Tanaka, Kazunari Yoshizawa, Langmuir, 38, 6653-6664 (2022).
  291. Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy, Masataka Yoshida, Yuta Tsuji, Shoji Iguchi, Hikari Nishiguchi, Ichiro Yamanaka, Hideki Abe, Takashi Kamachi, Kazunari Yoshizawa, ACS Catal., 12, 9458-9472 (2022).
  292. Preference of Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces, Yuta Tsuji, Kazunari Yoshizawa, J. Phys. Chem. C, 126, 13505-13519 (2022).
  293. Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys, Yuta Tsuji, Masataka Yoshida, Takashi Kamachi, Kazunari Yoshizawa, J. Am. Chem. Soc., 144, 18650–18671 (2022).
  294. Molecular insights on confined water in the nanochannels of self-assembled ionic liquid crystal, Y. Ishii, N. Matubayasi, G. Watanabe, T. Kato, H. Washizu, Sci. Adv., 7, eabf0669 (14 pages) (2021).
  295. Graphene as solid lubricant vertically buried into iron contact surface by annealing for superlubricity, Le Van Sang, N. Sugimura, H. Washizu, Trib. Intl., 165, 107288 (9 pages) (2022).
  296. SPH and DEM coupling for influence of hBN lubricant particle on friction of elastic coarse-grained micronscale iron, Le Van Sang, A. Yano, A. Osaka, N. Sugimura, H. Washizu, ASME J. Tribol., 144, 011901 (10 pages) (2022).
  297. Structural order of water molecules around polyrotaxane including PEG, α-cyclodextrin, and α-lipoic acid linker on gold surface by molecular dynamics simulations, T. M. N. Le, L. V. Sang, H. Washizu, Phys. Chem. Chem. Phys., 24, 2176-2184 (2021).
  298. Highly disordered ionic distribution in α-dicalcium silicate for structure relaxation, M. Suzuki, N. Umesaki, Y. Ishii, J. Am. Ceram. Soc., 105, 700-711 (2022).
  299. Solid Lubricants of Combined Graphene and Iron Nanoparticles for Study of Friction and Stability, L. V. Sang, N. Sugimura, K. Khajeh, H. Washizu, Langmuir, 38, 1860-1868 (2022).
  300. Ultrafast Nanocrystallization of BaF2 in Oxyfluoride Glasses with Crystal-like Nanostructures: Implications for Upconversion Fiber Devices, K. Shinozaki, Y. Ishii, S. Sukenaga, K. Ohara, ACS Appl. Nano Mater., 5, 4281-4292 (2022).
  301. Nonpolarizable Force Fields through the Self-Consistent Modeling Scheme with MD and DFT Methods: From Ionic Liquids to Self-Assembled Ionic Liquid Crystals, Y. Ishii, N. Matubayasi, H. Washizu, J. Phys. Chem. B, 126, 4611-4622 (2022).
  302. Tavorite-like orthorhombic AxVPO4F (A = Li, Na) for novel high-voltage cathodes in rechargeable batteries, H. D. Luong, V. A. Dinh, H. Momida, T. Oguchi, J. Alloys Compd., 875, 159963 (10 pages) (2021).
  303. Performance and reaction mechanisms of tin compounds as high-capacity negative electrodes of lithium and sodium ion batteries, Hiroki Kotaka, Hiroyoshi Momida, Tamio Oguchi, Mater. Adv., 3, 2793-2799 (2022).
  304. Understanding doping effects on P2 NaxMn1-yMyO2 (M　=　Li, Mg, Al, Ti, V, Cr, Fe, Co, Ni) cathode materials for Na-ion batteries, Huu Duc Luong, Hiroyoshi Momida, Van An Dinh, Tamio Oguchi, Phys. Rev. Mater., 6, 015802 (10 pages) (2022).
  305. First-Principles Study on Cathode Properties of Li2MTiO4 and Na2MTiO4 (M = V, Cr, Mn, Fe, Co, Ni), Kunihiko Yamauchi, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 91, 034704 (5 pages) (2022).
  306. Unveiling charge dynamics of visible light absorbing oxysulfide for efficient overall water splitting, Vikas Nandal, Ryota Shoji, Hiroyuki Matsuzaki, Akihiro Furube, Lihua Lin, Takashi Hisatomi, Masanori Kaneko, Koichi Yamashita, Kazunari Domen, Kazuhiko Seki, Nature Communications, 12, 7055 (8 pages) (2021).
  307. Chalcogen Bonding in Molybdenum Disulfide, Molybdenum Diselenide and Molybdenum Ditelluride Dimers as Prototypes for a Basic Understanding of the Local Interfacial Chemical Bonding Environment in 2D Layered Transition Metal Dichalcogenide, P. R. Varadwaj, H. M. Marques, A. Varadwaj, K. Yamashita, Inorganics, 10, 11 (26 pages) (2022).
  308. Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Tungsten Dichalcogenides, P. R. Varadwaj, A. Varadwaj, H. M. Marques, K. Yamashita, Int. J. Mol. Sciences, 23, 1263 (25 pages) (2022).
  309. Electron-phonon interaction and structural changes in the electronically excited state of WO3 photocatalyst, Masanori Kaneko, Shunsuke Nozawa, Koichi Yamashita, Frontiers in Energy Research, in press (2022), DOI: 10.3389/fenrg.2022.933044.
  310. Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels, Peng Zhao, Masahiro Ehara, Atsushi Satsuma, Shigeyoshi Sakaki, The Journal of Physical Chemistry C, 125, 25983-26002 (2021).
  311. Catalysis of core-shell nanoparticle M@Pt (M@Co and Ni) for oxygen reduction reaction and its electronic structure in comparison to Pt nanoparticle, Bo Zhu, Jing Lu, Shigeyoshi Sakaki, Journal of Catalysis, 397, 13-26 (2021).
  312. Single Atom Alloy vs Phase Separated Alloy in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): Theoretical Exploration, Junqing Yin, Masahiro Ehara, Shigeyoshi Sakaki, Phys. Chem. Chem. Phys., 24, 10420-10438 (2022).
  313. Surface Modification of MCr2O4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for CO Oxidation, Peng Zhao, Kakuya Ueda, Ryosuke Sakai, Masahiro Ehara, Atsushi Satsuma, Shigeyoshi Sakaki, Appl. Surf. Sci., 605, 154681 (11 pages) (2022).

2020年度

  1. Preparation of Partial Crystalline Mesoporous Zeolite TS-1 for Epoxidation of Unsaturated Fatty Acid Ester, Pei-Yu Chao, Wei-Ting Chen, Yi-Shiuan Lin, Hsi-Yen Hsu, Hiroyuki Asakura, Tsunehiro Tanaka, Tseng-Chang Tsai, Catal. Today, 2020, 355, 180-187 (2020).
  2. Effect of Molybdenum on the Structure and Performance of V2O5/TiO2-SiO2-MoO3 Catalysts for the Oxidative Degradation of o-Chlorotoluene, Ryoji Kuma, Tomoyuki Kitano, Takuya Tsujiguchi, Tsunehiro Tanaka, Appl. Catal. A, General, 595, 117496 (9 pages) (2020).
  3. Identification of Active Ba Spevcies on TiO2 Photocatalyst for NOx Trapping, Kazuki Tamai, Akira Yamamoto, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Chem. Lett., 49, 859-862 (2020).
  4. In-situ XANES Characterization of V2O5/TiO2-SiO2-MoO3 Catalyst for Selective Catalytic Reduction of NO by NH3, Ryoji Kuma, Tomoyuki Kitano, Takuya Tsujiguchi, Tsunehiro Tanaka, Industrial & Engineering Chemistry Research, 59, 13467-13476 (2020).
  5. Deactivation Mechanism and Enhanced Durability of V2O5/TiO2-SiO2-MoO3 Catalysts for NH3-SCR in the Presence of SO2, Ryoji Kuma, Tomoyuki Kitano, Takuya Tsujiguchi, Tsunehiro Tanaka, ChemCatChem, 12, 5938-5947 (2020).
  6. Effect of Zn in Ag-Loaded Zn-Modified ZnTa2O6 for Photocatalytic Conversion of CO2 by H2O, Shuying Wang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Journal of Physical Chemistry C, 125, 1304-1312 (2021).
  7. Optimized Synthesis of Ag-Modified Al-Doped SrTiO3 Photocatalyst for the Conversion of CO2 Using H2O as an Electron Donor, Shuying Wang, Kentaro Teramura, Takashi Hisatomi, Kazunari Domen, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ChemistrySelect, 5, 8779-8786 (2020).
  8. Enhanced CO evolution for photocatalytic conversion of CO2 by H2O over Ca modified Ga2O3, Rui Pang, Kentaro Teramura, Masashige Morishita, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Communications Chemistry, 3, 137 (8 pages) (2020).
  9. Fe-Modified CuNi Alloy Catalyst as a Nonprecious Metal Catalyst for Three-Way Catalysis, Hiroyuki Asakura, Maho Kirihara, Kyoko Fujita, Saburo Hosokawa, Soichi Kikkawa, Kentaro Teramura, Tsunehiro Tanaka, Industrial & Engineering Chemistry Research, 59, 19907-19917 (2020).
  10. Self-Regeneration Process of Ni-Cu Alloy Catalysts during a Three-Way Catalytic Reaction-An Operando Study, Hiroyuki Asakura, Tetsuo Onuki, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, ACS Applied Materials & Interfaces, 12, 55994-56003 (2020).
  11. NiPt Alloy Nanoparticles with Isolated Pt Atoms and Their Cooperative Neighboring Ni Atoms for Selective Hydrogenation of CO2 Toward CH4 Evolution: In Situ and Transient Fourier Transform Infrared Studies, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Nano Materials, 3, 9633-9644 (2020).
  12. Low-temperature NO Oxidation Using Lattice Oxygen in Fe-site Substituted SrFeO3-d, K. Tamai, S. Hosokawa, K. Kato, H. Asakura, K. Teramura, T. Tanaka, Phys. Chem. Chem. Phys., 22, 24181-24190 (2020).
  13. Effect of Surface Reforming via O3 Treatment on the Electrochemical CO2 Reduction Activity of a Ag Cathode, Masaatsu Ishida, Soichi Kikkawa, Kazutaka Hori, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Appl. Energy Mater., 3, 6552-6560 (2020).
  14. Excellent catalytic activity of a Pd‐promoted MnOx catalyst for purifying automotive exhaust gases, Saburo Hosokawa, Takuya Shibano, Hiroaki Koga, Masafuyu Matsui, Hiroyuki Asakura, Kentaro Teramura, Mitsutaka Okumura, Tsunehiro Tanaka, ChemCatChem, 12, 4276-4280 (2020).
  15. Identification of Active Ba Species on TiO2 Photocatalyst for NOx, Kazuki Tamai, Saburo Hosokawa, Akira Yamamoto, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Chem. Lett., 49, 859-862 (2020).
  16. Photoelectrochemical Investigation of the Role of Surface-Modified Yb Species in the Photocatalytic Conversion of CO2 by H2O over Ga2O3 Photocatalysts, Soichi Kikkawa, Yuto Nakatani, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Catal. Today, 352, 18-26 (2020).
  17. xTunes: a new XAS processing tool for detailed and on-the-fly analysis, Hiroyuki Asakura, Seiji Yamazoe, Teppei Misumi, Aki Fujita, Tatsuya Tsukuda, Tsunehiro Tanaka, Radiat. Phys. Chem., 175, 108270 (4 pages) (2020).
  18. Nanometric Platinum Overlayer to Catalyze NH3 Oxidation with High Turnover Frequency, M. Machida, Y. Tokudome, A. Maeda, Y. Kuzuhara, T. Hirakawa, T. Sato, H. Yoshida, J. Ohyama, K. Fujii, N. Ishikawa, ACS Catalysis, 10, 4677-4685 (2020).
  19. Change of the Pd Oxidation State during Light-off of Three-Way Catalysis Analyzed by In-Situ Diffuse Reflectance Spectroscopy, A. Fujiwara, H. Yoshida, J. Ohyama, M. Machida, The Journal of Physical Chemistry C, 124, 12531-12538 (2020).
  20. Low-temperature NO Reduction over Fe-Ni Alloy Nanoparticles Using Synergistic Effects of Fe and Ni in a Catalytic NO-CO-C3H6-O2 Reaction, H. Yoshida, Y. Kawakami, W. Tokuzumi, Y. Shimokawa, T. Hirakawa, H. Ohyama, M. Machida, Bulletin of the Chemical Society of Japan, 93, 1050-1055 (2020).
  21. Multicomponent 3d Transition Metal Nanoparticles As Catalysts Free of Pd, Pt or Rh for Automotive Three-Way Catalytic Converters, T. Hirakawa, Y. Shimokawa, W. Tokuzumi, T. Sato, M. Tsushida, H. Yoshida, J. Ohyama, M. Machida, ACS Applied Nano Materials, 3, 9097-9107 (2020).
  22. Comparative Study of Structure-Catalytic Activity Relationship for Ni-Cr-Al-O and Cu-Ni-Cr-Al-O Spinel Oxide Solid Solutions, T. Hirakawa, W. Tokuzumi, Y. Shimokawa, T. Sato, H. Yoshida, J. Ohyama, M. Machida, Journal of the Ceramic Society of Japan, 128, 906-911 (2020).
  23. Thermal Deactivation of Pd/CeO2-ZrO2 Three-Way Catalysts during Real Engine Aging: Analysis by A Surface Plus Peripheral Site Model, A. Fujiwara, Y. Tsurunari, H. Yoshida, J. Ohyama, T. Yamada, M. Haneda, T. Miki, M. Machida, ACS Omega, 5, 28897-28906 (2020).
  24. Nanometric Iridium Overlayer Catalyst for Low-Temperature NH3 Oxidation with Suppressed N2O Formation, M. Machida, Y. Tokudome, A. Maeda, Y. Koide, T. Hirakawa, T. Sato, M. Tsushida, H. Yoshida, J. Ohyama, K. Fujii, N. Ishikawa, ACS Omega, 5, 32814-32822 (2020).
  25. CdTe Quantum Dots Modified Electrodes ITO-(polycation/QDs) for Carbon Dioxide Reduction to Methanol, Diego Guzmán, Mauricio Isaacs, Tatsuya Tsukuda, Seiji Yamazoe, Ryo Takahata, Ricardo Schrebler, Ana Burgos, Igor Osorio-Román, Francisco Castillo, Appl. Surf. Sci., 509, 145386 (10 pages) (2020).
  26. Electron Binding in a Superatom with a Repulsive Coulomb Barrier: the Case of [Ag44(SC6H3F2)30]4- in Gas Phase, Yuriko Tasaka, Katsunosuke Nakamura, Sami Malola, Keisuke Hirata, Kuenhee Kim, Kiichirou Koyasu, Hannu Häkkinen, Tatsuya Tsukuda, J. Phys. Chem. Lett., 11, 3069-3074 (2020).
  27. Base Catalytic Activity of [Nb10O28]6-: Effect of Counter Cation, Shun Hayashi, Seiji Yamazoe, Tatsuya Tsukuda, J. Phys. Chem. C, 124, 10975-10980 (2020).
  28. Understanding Doping Effects on Electronic Structures of Gold Superatoms: A Case Study of Diphosphine-Protected M@Au12 (M = Au, Pt, Ir), Haru Hirai, Shinjiro Takano, Toshikazu Nakamura, Tatsuya Tsukuda, Inorg. Chem., 59, 17889-17895 (2020).
  29. Electron-Rich Gold Clusters Stabilized by Polyvinylpyridines as Robust and Active Oxidation Catalysts, Atsushi Matsuo, Shingo Hasegawa, Shinjiro Takano, Tatsuya Tsukuda, Langmuir, 36, 7844-7849 (2020).
  30. Sequential Growth of Iridium Cluster Anions Based on Simple Cubic Packing, Kiichirou Koyasu, Ryohei Tomihara, Toshiaki Nagata, Jenna W. J. Wu, Motoyoshi Nakano, Keijiro Ohshimo, Fuminori Misaizu, Tatsuya Tsukuda, Phys. Chem. Chem. Phys., 22, 17842-17846 (2020).
  31. Collision-Induced Reductive Elimination of 1,3-Diynes from [MAu24(C≡CR)18]2- (M = Pd, Pt) Yielding Clusters of Superatoms, Shun Ito, Kiichirou Koyasu, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. C, 124, 19119-19125 (2020).
  32. Au3Si4– and Au4Si4: Electronically Equivalent but Different Polarity Superatoms, Kiichirou Koyasu, Kazuyuki Tsuruoka, Satoshi Kameoka, An-Pang Tsai, Tatsuya Tsukuda, J. Phys. Chem. A, 124, 7710-7715 (2020).
  33. Synergistic Effects of Pt and Cd Codoping to Icosahedral Au13 Superatoms, Megumi Suyama, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. C, 124, 23923-23929 (2020).
  34. Controlled Dimerization and Bonding Scheme of Icosahedral M@Au12 (M = Pd, Pt) Superatoms, Emi Ito, Shinjiro Takano, Toshikazu Nakamura, Tatsuya Tsukuda, Angew. Chem. Int. Ed., 60, 645-649 (2021).
  35. Lean NOx Capture and Reduction by NH3 via NO+ Intermediates over H CHA at Room Temperature, Shunsaku Yasumura, Chong Liu, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, J. Phys. Chem. C, 125, 1913-1922 (2021).
  36. Reverse Water-Gas Shift Reaction via Redox of Re Nanoclusters Supported on TiO2, Kah Wei Ting, Zen Maeno, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Takashi Toyao, Chemistry Letters, 50, 158-161 (2020).
  37. PdIn-Based Pseudo-Binary Alloy as a Catalyst for NOx Removal under Lean Conditions, Jaewan Jeon, Hyungwon Ham, Feilong Xing, Yuki Nakaya, Ken-ichi Shimizu, Shinya Furukawa, ACS Catalysis, 10, 11380-11384 (2020).
  38. In-exchanged CHA Zeolites for Selective Dehydrogenation of Ethane: Characterization and Effect of Zeolite Framework Type, Zen Maeno, Xiaopeng Wu, Shunsaku Yasumura, Takashi Toyao, Yasuharu Kanda, Ken-ichi Shimizu, Catalysts, 10, 807 (11 pages) (2020).
  39. Single-atom Pt in intermetallics as an ultrastable and selective catalyst for propane dehydrogenation, Yuki Nakaya, Jun Hirayama, Seiji Yamazoe, Ken-ichi Shimizu, Shinya Furukawa, Nature Communications, 11, 2838 (7 pages) (2020).
  40. Active, Selective, and Durable Catalyst for Alkane Dehydrogenation Based on a Well-Designed Trimetallic Alloy, Yuki Nakaya, Masayoshi Miyazaki, Seiji Yamazoe, Ken-ichi Shimizu, Shinya Furukawa, ACS Catalysis, 10, 5163-5172 (2020).
  41. Mechanistic insights into the oxidation of copper(I) species during NH3-SCR over Cu-CHA zeolites: A DFT study, Chong Liu, Hiroe Kubota, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Catalysis Science & Technology, 10, 3586-3593 (2020).
  42. In Situ Spectroscopic Studies on the Redox Cycle of NH3-SCR over Cu-CHA Zeolites, Chong Liu, Hiroe Kubota, Takehiro Amada, Kenichi Kon, Takashi Toyao, Zen Maeno, Kakuya Ueda, Junya Ohyama, Atsushi Satsuma, Takuya Tanigawa, Nao Tsunoji, Tsuneji Sano, Ken-ichi Shimizu, ChemCatChem, 12, 3050-3059 (2020).
  43. Catalytic Methylation of Aromatic Hydrocarbons using CO2/H2 over Re/TiO2 and HMOR catalysts, Kah Wei Ting, Haruka Kamakura, Sharmin Poly, Takashi Toyao, S. M. A. Hakim Siddiki, Zen Maeno, Koichi Matsushita, Ken-ichi Shimizu, ChemCatChem, 12, 2215-2220 (2020).
  44. Isolated Indium-hydrides in CHA Zeolites: Speciation and Catalysis for Non-oxidative Dehydrogenation of Ethane, Zen Maeno, Shunsaku Yasumura, Xiaopeng Wu, Mengwen Huang, Chong Liu, Takashi Toyao, Ken-Ichi Shimizu, J. Am. Chem. Soc., 142, 4820-4832 (2020).
  45. Formation and Reactions of NH4NO3 during Transient and Steady-state NH3-SCR of NOx over H-AFX Zeolites: Spectroscopic and Theoretical Studies, Hiroe Kubota, Chong Liu, Takashi Toyao, Zen Maeno, Masaru Ogura, Naoto Nakazawa, Satoshi Inagaki, Yoshihiro Kubota, Ken-Ichi Shimizu, ACS Catalysis, 10, 2334-2344 (2020).
  46. Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach, Nobutsugu Hamamoto, Toshinobu Tatsumi, Motoshi Takao, Takashi Toyao, Yoyo Hinuma, Ken-ichi Shimizu, Takashi Kamachi, J. Phys. Chem. C, 125, 3827-3844 (2021).
  47. Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces, Chong Liu, Yuxin Li, Motoshi Takao, Takashi Toyao, Zen Maeno, Takashi Kamachi, Yoyo Hinuma, Ichigaku Takigawa, Ken-ichi Shimizu, J. Phys. Chem. C, 124, 15355-15365 (2020).
  48. Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3, Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto, Motoshi Takao, Takashi Toyao, Ken-ichi Shimizu, J. Phys. Chem. C, 124, 10509-10522 (2020).
  49. Coordinated Water as New Binding Sites for the Separation of Light Hydrocarbons in Metal-Organic Frameworks with Open Metal Sites, Pia Vervoorts, Andreas Schneemann, Inke Hante, Jenny Pirillo, Yuh Hijikata, Takashi Toyao, Kenichi Kon, Ken-Ichi Shimizu, Takayoshi Nakamura, Shin-ichiro Noro, Roland A. Fischer, ACS Applied Materials & Interfaces, 12, 9448-9456 (2020).
  50. Thermally Induced Transformation of Sb-containing Trigonal Mo3VOx to Orthorhombic Mo3VOx and its Effect on the Catalytic Ammoxidation of Propane, Shoma Inukai, Satoshi Ishikawa, Toyokazu Tanabe, Yuan Jing, Takashi Toyao, Ken-Ichi Shimizu, Wataru Ueda, Chemistry of Materials, 32, 1506-1516 (2020).
  51. Pr2O3 Supported Nano‐layered Ruthenium Catalyzed Acceptorless Dehydrogenative Synthesis of 2‐Substituted Quinolines and 1,8‐Naphthyridines from 2‐Aminoaryl Alcohols and Ketones, C. Chaudhari, K. Sato, Y. Ogura, S. Miayahara, K. Nagaoka, ChemCatChem, 12, 2198-2202 (2020).
  52. Effect of calcination and reduction temperatures on the catalytic activity of Ru/La0.5Ce0.5O1.75 for ammonia synthesis under mild conditions, Y. Ogura, T. Asai, K. Sato, S. Miayahara, T. Toriyama, T. Yamamoto, S. Matsumura, K. Nagaoka, Energy Technol., 8, 2000264 (9 pages) (2020).
  53. Oxidation of Ru/Ce0.5Zr0.5O2-x at ambient temperature as a trigger for carbon-free H2 production by ammonia oxidative decomposition, T. Matsunaga, S. Matsumoto, R. Tasaki, Y. Ogura, T. Eboshi, Y. Takeishi, K. Honda, K. Sato, K. Nagaoka, ACS Sustainable Chem. Eng., 8, 13369-13376 (2020).
  54. One-pot Synthesis of Pyrrolidones from Levulinic Acid and Amines/Nitroarenes/Nitriles over Ir-PVP Catalyst, C. Chaudhari, M. Shiraishi, Y. Nishida, K. Sato, K. Nagaoka, Green Chem., 22, 7760-7764 (2020).
  55. Coreduction methodology for immiscible alloys of CuRu solid-solution nanoparticles with high thermal stability and versatile exhaust purification ability, B. Huang, H. Kobayashi, T. Yamamoto, S. Matsumura, Y. Nishida, K. Sato, K. Nagaoka, M. Haneda, S. Kawaguchi, Y. Kubota, H. Kitagawa, Chem. Sci., 11, 11413-11418 (2020).
  56. Chemoselective hydrogenation of heteroarenes and arenes by Pd-Ru-PVP under mild conditions, C. Chaudhari, K. Sato, Y. Nishida, T. Yamamoto, T. Toriyama, S. Matsumura, Y. Ikeda, K. Terada, N. Abe, K. Kusuda, H. Kitagawa, K. Nagaoka, RSC Adv., 10, 44191-44195 (2021).
  57. Nonequilibrium Flow-Synthesis of Solid-Solution Alloy Nanoparticles: From Immiscible Binary to High-Entropy Alloys, K. Kusada, T. Yamamoto, T. Toriyama, S. Matsumura, K. Sato, K. Nagaoka, K. Terada, Y. Ikeda, Y. Hirai, H. Kitagawa, J. Phys. Chem. C, 125, 458-463 (2020).
  58. Tunable Surface Modification of Hematite Photoanode by Co(salen)-Based Cocatalyst for Boosting Photoelectrochemical Performance, Ruiling Wang, Yasutaka Kuwahara, Kohsuke Mori, Yuyu Bu, Hiromi Yamashita, Catalysis Science & Technology, 10, 1714-1723 (2020).
  59. Decarbonylation of Furfural to Furan over Palladium Nanoparticles Supported on Titanate Nanotubes Prepared by a Photo-assisted Deposition Method, Yasutaka Kuwahara, Masahiro Okada, Hiroki Imai, Junjuda Unruangsri, Wipark Anutrasakda, Piyasan Praserthdam, Takanori Miyake, Hiromi Yamashita, Journal of the Japan Petroleum Institute, 63, 204-212 (2020).
  60. Synthesis of a Binary Alloy Nanoparticle Catalyst with an Immiscible Combination of Rh and Cu Assisted by Hydrogen Spillover on a TiO2 Support, Shinya Masuda, Kazuki Shun, Kohsuke Mori, Yasutaka Kuwahara, Hiromi Yamashita, Chemical Science, 11, 4194-4203 (2020).
  61. A Direct Conversion of Blast Furnace Slag to a Mesoporous Silica-Calcium Oxide Composite and Its Application in CO2 Captures, Yasutaka Kuwahara, Aiko Hanaki, Hiromi Yamashita, Green Chemistry, 22, 3759-3768 (2020).
  62. Hybrid Phase 1T/2H-MoS2 with Controllable 1T Concentration and Its Promoted Hydrogen Evolution Reaction, Yuxiao Zhang, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Nanoscale, 12, 11908-11915 (2020).
  63. Interfacial Engineering of PdAg/TiO2 with a Metal-Organic Framework to Promote the Hydrogenation of CO2 to Formic Acid, Kohsuke Mori, Atsushi Konishi, Hiromi Yamashita, The Journal of Physical Chemistry C, 124, 11499-11505 (2020).
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  260. Influence of the alumina ceramic coating on friction and stability of the iron contacts, Le Van Sang, N. Sugimura, H. Washizu, ASME J. Tribol., 143, 031402 (8 pages) (2021).
  261. Adaptive smoothed particle hydrodynamics for study of friction of silica at micronscale, Le Van Sang, A. Yano, A. Osaka, N. Sugimura, H. Washizu, Tribology Online, 15, 259-264 (2020).
  262. Friction and friction heat of micronscale iron, Le Van Sang, A. Yano, S. Fujii, N. Sugimura, H. Washizu, ASME J. Tribol., 142, 091702 (6 pages) (2020).
  263. Understanding the effect of the base oil on the physical adsorption process of organic additives using molecular dynamics, M. Konishi, H. Washizu, Trib. Intl., 149, 105568 (7 pages) (2020).
  264. Suppression of O-redox reactions by multivalent Cr in Li-excess Li2.4M0.8M’0.8O4 (M, M’ = Cr, Mn, and Ti) cathodes with layered and cation-disordered rock-salt structures, Motoyuki Hamaguchi, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, Tamio Oguchi, Electrochimica Acta, 354, 136630 (9 pages) (2020).
  265. Insight into the diffusion mechanism of sodium ion-polaron complexes in orthorhombic P2 layered cathode oxide NaxMnO2, H. D. Luong, V. A. Dinh, H. Momida, T. Oguchi, Phys. Chem. Chem. Phys., 22, 18219-18228 (2020).
  266. Post Lithium-Ion Batteries: Characterization of Phosphorous and Tin for Potassium-Ion Anodes, Saeid Arabnejad, Megumi Koijima, Koichi Yamashita, J. Materials Science, 56, 10926-10937 (2021).
  267. The Effect of a Two-Dimensional Structure on the Dielectric Constant and Photovoltaic Characteristics, Kenji Mishima, Taishi Sakai, Kazumichi Yokota, Masateru Taniguchi, Yoshio Aso, Yutaka Ie, Koichi Yamashita, J. Photochemistry & Photobiology A: Chemistry, 401, 112756 (7 pages) (2020).
  268. Understanding the electrochemical properties of bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations, Yuhan Li, Shuwei Tang, Jingping Zhang, Koichi Yamashita, Lei Ni, Phys. Chem. Chem. Phys., 22, 25325-25334 (2020).
  269. Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3-δ and Sr3Fe2O7-δ Perovskites, Akihiko Takamatsu, Kazuki Tamai, Saburo Hosokawa, Tsunehiro Tanaka, Masahiro Ehara, Ryoichi Fukuda, ACS Applied Materials & Interfaces, 13, 7216-7226 (2021).
  270. Theoretical Insight into Oxidation Catalysis of Chromite Spinel MCr2O4 (M=Mg, Co, Cu, and Zn): Volcano Plot for Oxygen-vacancy Formation and Catalytic Activity, Peng Zhao, Masahiro Ehara, Atsushi Satsuma, Shigeyoshi Sakaki, Journal of Catalysis, 393, 30-41 (2021).
  271. Theoretical Study of NO Dissociative Adsorption onto 3d Metal Particles M55 (M = Fe, Co, Ni, and Cu): Relation between the Reactivity and Position of the Metal Element in the Periodic Table, Nozomi Takagi, Masahiro Ehara, Shigeyoshi Sakaki, ACS Omega, 6, 4888-4898 (2021).
  272. O2 Activation by Core-shell Ru13@Pt42 Particle in Comparison with Pt55 Particle: DFT Study, Jing Lu, Bo Zhu, Shigeyoshi Sakaki, RSC Adv., 59, 36090-36100 (2020).
  273. Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55, Bo Zhu, Masahiro Ehara, Shigeyoshi Sakaki, Phys. Chem. Chem. Phys., 22, 11783-11796 (2020).

2019年度

  1. Dynamics of the Lattice Oxygen in a Ruddlesden-Popper-type Sr3Fe2O7-δ Catalyst during NO Oxidation, Kazuki Tamai, Saburo Hosokawa, Kenya Onishi, Chikara Watanabe, Kazuo Kato, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Catal., 10, 2528-2537 (2020).
  2. Isolated Platinum Atoms in Ni/γ-Al2O3 for Selective Hydrogenation of CO2 toward CH4, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, J. Phys. Chem. C, 123, 23446-23454 (2019).
  3. Sublimation-induced sulfur vacancies in MoS2 catalyst for one-pot synthesis of secondary amines, Yunrui Zhang, Yongjun Gao, Siyu Yao, Siwei Li, Hiroyuki Asakura, Kentaro Teramura, Haijun Wang, Ding Ma, ACS Catal., 9, 7967-7975 (2019).
  4. NOx oxidation and storage properties of a Ruddlesden-Popper type Sr3Fe2O7-δ-layered perovskite catalyst, Kazuki Tamai, Saburo Hosokawa, Hiroshi Okamoto, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 11, 26985-26993 (2019).
  5. Atomically Dispersed Pt1-Polyoxometalate Catalysts: How Does Metal-support Interaction Affect Stability and Hydrogenation Activity?, Bin Zhang, Geng Sun, Shipeng Ding, Hiroyuki Asakura, Jia Zhang, Philippe Sautet, Ning Yan, J. Am. Chem. Soc., 141, 8185-8197 (2019).
  6. Role of Bicarbonate Ions in Aqueous Solution as a Carbon Source for Photocatalytic Conversion of CO2 into CO, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Energy Materials, 2, 5397-5405 (2019).
  7. Self-Regeneration of Ni-Cu Alloy Catalyst during Three-Way Catalytic Reaction, Hiroyuki Asakura, Tetsuo Onuki, Saburo Hosokawa, Nozomi Takagi, Shigeyoshi Sakaki, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 21, 18816-18822 (2019).
  8. Low-temperature NOx Trapping on Alkali or Alkaline Earth Metal Modified TiO2 Photocatalyst, Kazuki Tamai, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 332, 76-82 (2019).
  9. CO and C3H6 Oxidation over Platinum-group Metal (PGM) Catalysts Supported on Mn-modified Hexagonal YbFeO3, Saburo Hosokawa, Shogo Matsumoto, Kenya Onishi, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 332, 183-188 (2019).
  10. Pt‐Co Alloy Nanoparticles on γ‐Al2O3 Support: Synergistic Effect between Isolated Electron‐rich Pt and Co for Purification of Automotive Exhaust, Katsutoshi Sato, Ayano Ito, Hiroyuki Tomonaga, Homare Kanematsu, Yuichiro Wada, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Katsutoshi Nagaoka, ChemPlusChem, 84, 447-456 (2019).
  11. Important Role of Strontium Atom on the Surface of Sr2KTa5O15 with a Tetragonal Tungsten Bronze Structure to Improve Adsorption of CO2 for Photocatalytic Conversion of CO2 by H2O, Sumika Yoshizawa, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Materials & Interfaces, 11, 37875-37884 (2019).
  12. Effective Driving of Ag-loaded Al-doped SrTiO3 under Irradiation at λ > 300 nm for the Photocatalytic Conversion of CO2 by H2O, Shuying Wang, Kentaro Teramura, Takashi Hisatomi, Kazunari Domen, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Energy Materials, 3, 1468-1475 (2020).
  13. H2Oを電子源とする選択的なCO2の光還元, 寺村謙太郎，田中庸裕, セラミックス，54, 7-10 (2019).
  14. In Situ Spectroscopy-guided Engineering Rhodium Single-Atom Catalysts for CO Oxidation, Max J. Hülsey, Bing Zhang, Zhirui Ma, Hiroyuki Asakura, David N. Do, Wei Chen, Tsunehiro Tanaka, Pei Zhang, Zili Wu, Ning Yang, Nature Communications, 10, 1330 (10 pages) (2019).
  15. Effect of thermal aging on local structure and three-way catalysis of Cu/Al2O3, H. Yoshida, T. Hirakawa, H. Oyama, R. Nakashima, S. Hinokuma, M. Machida, The Journal of Physical Chemistry C, 123, 10469-10476 (2019).
  16. Thermal stabilization effects of Zr buffer layer on nanometric Rh overlayer catalyst formed on metal foil substrate, H. Yoshida, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida, Catalysis Science & Technology, 9, 2111-2117 (2019).
  17. A Comparative study on twc reactions over thin Rh films and supported Rh nanoparticles under lean conditions, H. Yoshida, R. Kakei, Y. Kuzuhara, S. Misumi, M. Machida, Catalysis Today, 332, 245-250 (2019).
  18. Deactivation mechanism of Pd/CeO2-ZrO2 three-way catalysts analyzed by chassis-dynamometer tests and in situ diffuse reflectance spectroscopy, M. Machida, A. Fujiwara, H. Yoshida, J. Ohyama, H. Asakura, S. Hosokawa, T. Tanaka, M. Haneda, A. Tomita, T. Miki, K. Iwashina, T. Endo, Y. Nakahara, S. Minami, N. Kato, Y. Hayashi, H. Goto, M. Hori, T. Tsuda, K. Miura, F. Kimata, K. Iwachido, ACS Catalysis, 9, 6415-6424 (2019).
  19. Shape control preparation of supported platinum nano-octahedra by ethylene treatment for enhancement of selective hydrogenation of cinnamaldehyde, J. Ohyama, S. Kato, M. Machida, A. Satsuma, Chemistry Letters, 48, 1203-1205 (2019).
  20. Enhanced Rh-anchoring on the composite metal phosphate Y0.33Zr2(PO4)3 in three-way catalysis, H. P. Buwono, Y. Omori, N. Shioya, H. Yoshida, S. Hinokuma, Y. Nagao, K. Iwashina, Y. Endo, Y. Nakahara, M. Machida, Catalysis Science & Technology, 9, 5447-5455 (2019).
  21. Thermostable Rh metal nanoparticles formed on Al2O3 by high-temperature H2 reduction and its impact on three-way catalysis, M. Machida, Y. Uchida, Y. Ishikawa, S. Hinokuma, H. Yoshida, J. Ohyama, Y. Nagao, Y. Endo, K. Iwashina, Y. Nakahara, The Journal of Physical Chemistry C, 123, 24584-24591 (2019).
  22. Multicomponent spinel oxide solid solutions: A possible alternative to platinum group metal three-way catalysts, T. Hirakawa, Y. Shimokawa, W. Tokuzumi, T. Sato, M. Tsushida, H. Yoshida, S. Hinokuma, J. Ohyama, M. Machida, ACS Catalysis, 9, 11763-11773 (2019).
  23. Asymmetric Aerobic Oxidation of Secondary Alcohols Catalyzed by Poly(N-vinyl-2-pyrrolidone)-stabilized Gold Clusters Modified with Cyclodextrin Derivatives, Koto Hirano, Shinjiro Takano, Tatsuya Tsukuda, Chem. Commun., 55, 15033-15036 (2019).
  24. Alkynyl-Protected Au22(C≡CR)18 Clusters Featuring New Interfacial Motifs and R-dependent Photoluminescence, Shun Ito, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. Lett., 10, 6892-6896 (2019).
  25. Efficient and Selective Conversion of Phosphine-Protected (MAu8)2+ (M = Pd, Pt) Superatoms to Thiolate-Protected (MAu12)6+ or Alkynyl-Protected (MAu12)4+ Superatoms via Hydride Doping, Shinjiro Takano, Shun Ito, Tatsuya Tsukuda, J. Am. Chem. Soc., 141, 15994-16002 (2019).
  26. Robust, Highly Luminescent Au13 Superatoms Protected by N-Heterocyclic Carbenes, Mina R. Narouz, Shinjiro Takano, Paul A. Lummis, Tetyana I. Levchenko, Ali Nazemi, Sami Kaappa, Sami Malola, Goonay Yousefalizadeh, Larry A. Calhoun, Kevin G. Stamplecoskie, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen M. Crudden, J. Am. Chem. Soc., 141, 14997-15002 (2019).
  27. Stoichiometric Formation of Open-Shell [PtAu24(SC2H4Ph)18]– via Spontaneous Electron Proportionation between [PtAu24(SC2H4Ph)18]2- and [PtAu24(SC2H4Ph)18]0, Megumi Suyama, Shinjiro Takano, Toshikazu Nakamura, Tatsuya Tsukuda, J. Am. Chem. Soc., 141, 14048-14051 (2019).
  28. Elucidating the Doping Effect on the Electronic Structure of Thiolate-Protected Silver Superatoms by Photoelectron Spectroscopy, Kuenhee Kim, Keisuke Hirata, Katsunosuke Nakamura, Hirokazu Kitazawa, Shun Hayashi, Kiichirou Koyasu and Tatsuya Tsukuda, Angew. Chem., Int. Ed., 58, 11637-11641 (2019).
  29. Structural Evolution of Iridium Oxide Cluster Anions IrnOm– (n = 5-8) with Sequential Oxidation: Binding Mode of O Atoms and Ir Framework, Ryohei Tomihara, Kiichirou Koyasu, Toshiaki Nagata, Jenna W. J. Wu, Motoyoshi Nakano, Keijiro Ohshimo, Fuminori Misaizu, Tatsuya Tsukuda, J. Phys. Chem. C, 123, 15301-15306 (2019).
  30. Reduction-Resistant [Au25(cyclohexanethiolate)18]0 with an Icosahedral Au13 Core, Tsubasa Omoda, Shinjiro Takano, Tatsuya Tsukuda, Chem. Lett., 48, 885-887 (2019).
  31. Photoinduced Thermoionic Emission from [M25(SR)18]– (M = Au, Ag) Revealed by Anion Photoelectron Spectroscopy, Keisuke Hirata, Kuenhee Kim, Katsunosuke Nakamura, Hirokazu Kitazawa, Shun Hayashi, Kiichirou Koyasu, Tatsuya Tsukuda, J. Phys. Chem. C, 123, 13174-13179 (2019).
  32. N-heterocyclic carbene-functionalized magic-number gold nanoclusters, Mina R. Narouz, Kimberly M. Osten, Phillip J. Unsworth, Renee W. Y. Man, Kirsi Salorinne, Shinjiro Takano, Ryohei Tomihara, Sami Kaappa, Sami Malola, Cao-Thang Dinh, J. Daniel Padmos, Kennedy Ayoo, Patrick J. Garrett, Masakazu Nambo, J. Hugh Horton, Edward H. Sargent, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen M. Crudden, Nat. Chem., 11, 419-425 (2019).
  33. Synthesis of trimetallic (HPd@M2Au8)3+ superatoms (M = Ag, Cu) via hydride-mediated regioselective doping to (Pd@Au8)2+, Haru Hirai, Shinjiro Takano, Tatsuya Tsukuda, ACS Omega, 4, 7070-7075 (2019).
  34. Electron Microscopic Observation of an Icosahedral Au13 Core in Au25(SePh)18 and Reversible Isomerization between Icosahedral and Face-Centered Cubic Cores in Au144(SC2H4Ph)60, R. Takahata, S. Yamazoe, Y. Maehara, K. Yamazaki, S. Takano, Wataru Kurashige, Y. Negishi, K. Gohara, T. Tsukuda, J. Phys. Chem. C, 124, 12, 6907-6912 (2020).
  35. Promotional Effect of La in the Three-Way Catalysis of La-Loaded Al2O3‑Supported Pd Catalysts (Pd/La/Al2O3), Yuan Jing, Takashi Toyao, Zen Maeno, Hiroyuki Asakura, Satoru Hiwasa, Shuhei Nagaoka, Hiroshi Kondoh, Ken-ichi Shimizu Kamachi, Ichigaku Takigawa, Ken-Ichi Shimizu, ACS Catal., 10, 1010-1023 (2020).
  36. Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data, Keisuke Suzuki, Takashi Toyao, Zen Maeno, Satoru Takakusagi, Ken-ichi Shimizu, Ichigaku Takigawa, ChemCatChem, 11, 4537-4547 (2019).
  37. Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces, Takashi Kamachi, Toshinobu Tatsumi, Takashi Toyao, Yoyo Hinuma, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken-ichi Shimizu, J. Phys. Chem. C, 123, 20988-20997 (2019).
  38. Mechanistic study of the selective hydrogenation of carboxylic acid derivatives over supported rhenium catalysts, Takashi Toyao, Kah Wei Ting, S. M. A. Hakim Siddiki, Abeda S. Touchy, Wataru Onodera, Zen Maeno, Hiroko Ariga-Miwa, Yasuharu Kanda, Kiyotaka Asakura, Ken-ichi Shimizu, Catal. Sci. Technol., 9, 5413-5424 (2019).
  39. Heterogeneous Pt and MoOx Co-Loaded TiO2 Catalysts for Low-Temperature CO2 Hydrogenation To form CH3OH, Takashi Toyao, Shingo Kayamori, Zen Maeno, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, ACS Catal., 9, 8187-8196 (2019).
  40. High-silica Hβ zeolite catalyzed methanolysis of triglycerides to form fatty acid methyl esters (FAMEs), Md. A. R. Jamil, Abeda Sultana Touchy, Sharmin Sultana Poly, Md. Nurnobi Rashed, S.M.A. Hakim Siddiki, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Fuel Processing Technology 197, 106204 (6 pages) (2020).
  41. Direct Phenolysis Reactions of Unactivated Amides into Phenolic Esters Promoted by a Heterogeneous CeO2 Catalyst, Md. Nurnobi Rashed, S. M. A. H. Siddiki, Abeda S. Touchy, Md. A. R. Jamil, Sharmin S. Poly, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Chem. Eur. J., 25, 10594-10605 (2019).
  42. Experimental and theoretical study of multinuclear indium-oxo clusters in CHA zeolite for CH4 activation at room temperature, Zen Maeno, Shunsaku Yasumura, Chong Liu, Takashi Toyao, Kenichi Kon, Akira Nakayama, Jun-ya Hasegawa, Ken-ichi Shimizu, Phys. Chem. Chem. Phys., 21, 13415-13427 (2019).
  43. Highly active and noble-metal-alternative hydrogenation catalysts prepared by dealloying Ni-Si intermetallic compounds, Wiyanti F. Simanullang, Hiroshi Itahara, Naoko Takahashi, Satoru Kosaka, Ken-ichi Shimizu, Shinya Furukawa, Chem. Commun., 55, 13999-14002 (2019).
  44. Extraordinarily large kinetic isotope effect on alkene hydrogenation over Rh-based intermetallic compounds, Shinya Furukawa, Pingping Yi, Yuji Kunisada, Ken-Ichi Shimizu, Sci. Technol. Adv. Mater., 20, 806-812 (2019).
  45. A Cu-Pd single-atom alloy catalyst for highly efficient NO reduction, Feilong Xing, Jaewan Jeon, Takashi Toyao, Ken-ichi Shimizu, Shinya Furukawa, Chem. Sci., 10, 8292-8298 (2019).
  46. Heterogeneous Additive-Free Hydroboration of Alkenes Using Cu-Ni/Al2O3: Concerted Catalysis Assisted by Acid-Base Properties and Alloying Effects, Shinya Furukawa, Mayuko Ieda, Ken-Ichi Shimizu, ACS Catalysis, 9, 5096-5103 (2019).
  47. Design of Pd-based pseudo-binary alloy catalysts for highly active and selective NO reduction, Jaewan Jeon, Ken-ichi Kon, Takashi Toyao, Ken-ichi Shimizu, Shinya Furukawa, Chemical Science, 10, 4148-4162 (2019).
  48. Low-Temperature Hydrogenation of CO2 to Methanol over Heterogeneous TiO2-Supported Re Catalysts, Kah Wei Ting, Takashi Toyao, S. M. A. H. Siddiki, Ken-ichi Shimizu, ACS Catalysis, 9, 3685-3693 (2019).
  49. Selective Transformations of Triglycerides into Fatty Amines, Amides, and Nitriles by using Heterogeneous Catalysis, Md. A. R. Jamil, S. M. A. Hakim Siddiki, Abeda Sultana Touchy, Md. Nurnobi Rashed, Sharmin Sultana Poly, Yuan Jing, Kah Wei Ting, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, ChemSusChem, 12, 3115-3125 (2019).
  50. NH3-SCR by monolithic Cu-ZSM-5 and Cu-AFX catalysts: Kinetic modeling and engine bench tests, Gen Shibata, Wataru Eijima, Ryutaro Koiwai, Ken-ichi Shimizu, Yuta Nakasaka, Yoshimitsu Kobashi, Yoshihiro Kubota, Masaru Ogura, Jin Kusaka, Catalysis Today, 332, 59-63 (2019).
  51. Micropore diffusivities of NO and NH3 in Cu-ZSM-5 and their effect on NH3-SCR, Yuta Nakasaka, Takumi Kanda, Ken-ichi Shimizu, Kenichi Kon, Gen Shibata, Takao Masuda, Catalysis Today, 332, 64-68 (2019).
  52. アンモニアSCR用Cu-ZSM-5触媒の定常反応モデルの構築, 永島渉, 小祝隆太郎, 柴田元, 小橋好充, 小川英之, 清水研一, 草鹿仁, 自動車技術会論文集, 50, 323-327 (2019).
  53. Bulk Vanadium Oxide versus Conventional V2O5/TiO2: NH3-SCR Catalysts Working at a Low Temperature Below 150 °C, Yusuke Inomata, Shinichi Hata, Makoto Mino, Eiji Kiyonaga, Keiichiro Morita, Kenji Hikino, Kazuhiro Yoshida, Hiroe Kubota, Takashi Toyao, Ken-ichi Shimizu, Masatake Haruta, Toru Murayama, ACS Catal., 9, 9327-9331 (2019).
  54. Catalytic production of alanine from waste glycerol, Yunzhu Wang, Shinya Furukawa, Song Song, Qian He, Hiroyuki Asakura, Ning Yan, Angew. Chem. Int. Ed., 59, 2289-2293 (2020).
  55. Identification of an Active NiCu Catalyst for Nitrile Synthesis from Alcohol, Yunzhu Wang, Shinya Furukawa, Ning Yan, ACS Catal., 9, 6681-6691 (2019).
  56. Enhanced Methane Activation on Diluted Metal-Metal Ensembles under an Electric Field: Breakthrough in Alloy Catalysis, Maki Torimoto, Shuhei Ogo, Danny Harjowinoto, Takuma Higo, Jeong Gil Seo, Shinya Furukawa, Yasushi Sekine, Chem. Commun., 55, 6693-6695 (2019).
  57. Na-Melt Synthesis of Fine Ni3Si Powders as a Hydrogenation Catalyst, Hiroshi Itahara, Wiyanti F. Simanullang, Naoko Takahashi, Satoru Kosaka, Shinya Furukawa, Inorg. Chem., 58, 5406-5409 (2019).
  58. Rh/Ce0.25Zr0.75O2 Catalyst for Steam Reforming of Propane at Low Temperature, L. Yu, K. Sato, K. Nagaoka, ChemCatChem, 11, 1472-1479 (2019).
  59. Isolated electron-rich Pt at the surface of Pt-Co alloy nanoparticles on γ-Al2O3 support: Synergistic effect between Pt and Co for exhaust purification, K. Sato, A. Ito, H. Tomonaga, H. Kanematsu, Y. Wada, H. Asakura, S. Hosokawa, T. Tanaka, T. Toriyama, T. Yamamamoto, S. Matsumura, K. Nagaoka, ChemPlusChem, 84, 447-456 (2019).
  60. Recyclable Rh-PVP nanoparticles catalyzed hydrogenation of benzoic acid derivatives and quinolines under solvent-free conditions, C. Chaudhari, H. Imatome, Y. Nishida, K. Sato, K. Nagaoka, Catal. Commun., 126, 55-60 (2019).
  61. Kinetics of ammonia synthesis over Ru/Pr2O3, K. Imamura, S. Miyahara, Y. Kawano, K. Sato, Y. Nakasaka, K. Nagaoka, J. Taiwan Inst. Chem. Eng., 105, 50-56 (2019).
  62. Preparation of Noble-metal Nanoparticles by Microwave-assisted Chemical Reduction and Evaluation as Catalysts for Nitrile Hydrogenation under Ambient Conditions, Y. Nishida, Y. Wada, C. Chaudhari, K. Sato, K. Nagaoka, J. Jpn. Petrol. Inst., 62, 220-227 (2019).
  63. Surface Dynamics for Creating Highly Active Ru Sites for Ammonia Synthesis: Accumulation of a Low-Crystalline, Oxygen-Deficient Nanofraction, K. Sato, S. Miyahara, Y. Ogura, K. Tsujimaru, Y. Wada, T. Toriyama, T. Yamamoto, S. Matsumura, K. Nagaoka, ACS Sustainable Chem. Eng., 8, 2726-2734 (2020).
  64. Pr2O3 Supported Nano‐layered Ruthenium Catalyzed Acceptorless Dehydrogenative Synthesis of 2‐Substituted Quinolines and 1,8‐Naphthyridines from 2‐Aminoaryl Alcohols and Ketones, C. Chaudhari, K. Sato, Y. Ogura, S. Miyahara, K. Nagaoka, ChemCatChem, 12, 2198-2202 (2020).
  65. PdAg Nanoparticles and Aminopolymer Confined within Mesoporous Hollow Carbon Spheres as an Efficient Catalyst for Hydrogenation of CO2 to Formate/Formic acid, Guoxiang Yang, Yasutaka Kuwahara, Shinya Masuda, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 8, 4437-4446 (2020).
  66. Construction of Hybrid MoS2 Phase Coupled with SiC Heterojunctions with Promoted Photocatalytic Activity for 4-Nitrophenol Degradation, Yuxiao Zhang, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Langmuir, 36, 1174-1182 (2020).
  67. A Hydrophobic Titanium Doped Zirconium-based Metal Organic Framework for Photocatalytic Hydrogen Peroxide Production in a Two-phase System, Xiaolang Chen, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 8, 1904-1910 (2020).
  68. Morphology-Controlled CoOx-decorated CeO2 Heterostructures: How the Crystal Plane Affects Catalytic Properties in Diesel Soot Combustion, Kohsuke Mori, Hirotaka Jida, Yasutaka Kuwahara, Hiromi Yamashita, Nanoscale, 12, 1779-1789 (2020).
  69. Engineering of Surface Environment of Pd Nanoparticle Catalysts on Carbon Support with Pyrene-thiol Ligands: Improved Activity, Selectivity, and Stability for Semi-hydrogenation of Alkynes, Takeharu Yoshii, Daiki Umemoto, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, ACS Applied Materials & Interface, 11, 37708-37719 (2019).
  70. Design of Pd-graphene-Au Nanorod Nanocomposite Catalyst for Boosting Suzuki-Miyaura Coupling Reaction by the Assist of Surface Plasmon Resonance, Takeharu Yoshii, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, The Journal of Physical Chemistry C, 123, 24575-24583 (2019).
  71. RuPd Alloy Nanoparticles Supported on Plasmonic HxMoO3-y for Efficient Photocatalytic Reduction of p-Nitrophenol, Haibo Yin, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, European Journal of Inorganic Chemistry, 2019, 3745-3752 (2019).
  72. PdAg Nanoparticles Supported on Resorcinol-Formaldehyde Polymers Containing Amine Groups: The Promotional Effect of Phenylamine Moieties on CO2 Transformation to Formic Acid, Shinya Masuda, Kohsuke Mori, Yasutaka Kuwahara, Hiromi Yamashita, Journal of Materials Chemistry A, 7, 16356-16363 (2019).
  73. Two-Phase System Utilizing Hydrophobic Metal-Organic Frameworks for Photocatalytic Synthesis of Hydrogen Peroxide, Yusuke Isaka, Yudai Kawase, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Angewandte Chemie International Edition, 58, 5402-5406 (2019).
  74. Enhanced Formic Acid Dehydrogenation by the Synergistic Alloying Effect of PdCo Catalysts Supported on Graphitic Carbon Nitride, Miriam Navlani-García, David Salinas-Torres, Kohsuke Mori, Yasutaka Kuwahara, Hiromi Yamashita, International Journal of Hydrogen Energy, 44, 28483-28493 (2019).
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  178. Calculation of Solvation Free Energy Utilizing a Constrained QM/MM Approach Combined with a Theory of Solutions, Hideaki Takahashi, Hiroyuki Kambe, Akihiro Morita, J. Chem. Phys., 150, 114109 (12 pages) (2019).
  179. Reaction Mechanisms of the Oxygen Reduction and Evolution Reactions (ORR/OER) in Aprotic Solvents for Li-O2 Batteries, Can Liu, Kazuki Sato, Xiang-Bin Han, Shen Ye, Current Opinion in Electrochemistry, 14, 151-156 (2019).
  180. Finite-temperature based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems, T. Yoshikawa, T. Doi, H. Nakai, Chem. Phys. Lett., 725, 18-23 (2019).
  181. DCDFTBMD: Divide-and-conquer density functional tight-binding program for huge-system quantum mechanical molecular dynamics simulations, Y. Nishimura, H. Nakai, J. Comput. Chem., 40, 1538-1549 (2019).
  182. Extension and acceleration of relativistic density functional theory based on transformed density operator, Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 150, 164104 (12 pages) (2019).
  183. Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surfaces: A theoretical study, T. Hirai, M. Okoshi, A. Ishikawa, H. Nakai, Surf. Sci., 686, 58-62 (2019).
  184. Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and categorical variables, M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai, Chem. Lett., 48, 961-964 (2019).
  185. Machine-learned electron correlation model based on correlation energy density at complete basis set limit, T. Nudejima, Y. Ikabata, J. Seino, T. Yoshikawa, H. Nakai, J. Chem. Phys., 151, 024104 (12 pages) (2019).
  186. GPU-accelerated large-scale excited-state simulation based on divide-and-conquer time-dependent density-functional tight-binding, T. Yoshikawa, N. Komoto, Y. Nishimura, H. Nakai, J. Comput. Chem., 40, 2778-2786 (2019).
  187. Efficient semi-numerical implementation of relativistic exact exchange within the infinite-order two-component method using a modified chain-of-spheres method, T. M. Maier, Y. Ikabata, H. Nakai, J. Chem. Theory Comput., 15, 4745-4763 (2019).
  188. Bond energy density analysis combined with informatics technique, H. Nakai, J. Seino, K. Nakamura, J. Phys. Chem. A, 123, 7777-7784 (2019).
  189. Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves, J. Seino, R. Kageyama, M. Fujinami, Y. Ikabata, H. Nakai, Chem. Phys. Lett., 734, 136732 (6 pages) (2019).
  190. Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory, T. M. Maier, Y. Ikabata, H. Nakai, J. Chem. Phys., 151, 174114 (9 pages) (2019).
  191. Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite, H. Uratani, C-P. Chou, H. Nakai, Phys. Chem. Chem. Phys., 22, 97-106 (2020).
  192. Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method, T. Yoshikawa, J. Yoshihara, H. Nakai, J. Chem. Phys., 152, 024102 (12 pages) (2020).
  193. Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube, K. Otake, K. Otsubo, T. Komatsu, S. Dekura, J. M. Taylor, R. Ikeda, K. Sugimoto, A. Fujiwara, Y. Nanba, T. Ishimoto, M. Koyama, C. Chou, A. Sakti, Y. Nishimura, H. Nakai, H. Kitagawa, Nature Commun., 11, 843 (7 pages) (2020).
  194. Density-Funtional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface, A. W. Sakti, C.-P. Chou, and H. Nakai, ACS Omega, 5, 6862-6871 (2020).
  195. Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential, M. Fujinami, R. Kageyama, J. Seino, H. Nakai, Chem. Phys. Lett., 748, 137358 (5 pages) (2020).
  196. 分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法による表面反応シミュレーション：Pt(111)表面上のプロトン拡散, 中井浩巳, 西村好史, Aditya Wibawa Sakti, Tanabat Mudchimo, 周建斌, 表面と真空, 62, 486-491 (2019).
  197. 触媒担体の格子酸素が関わるNO-CO反応の理論的解析, 藤代天佑, 大越昌樹, 中井浩巳, J. Comput. Chem. Jpn., 18, 139-141 (2019).
  198. インフォマティクス手法を活用した結合エネルギー密度解析の開発, 中村海里, 清野淳司, 中井浩巳, J. Comput. Chem. Jpn., 18, 152-155 (2019).
  199. ペロブスカイト太陽電池材料におけるポーラロン形成の量子的分子動力学シミュレーション, 浦谷浩輝, 周建斌, 中井浩巳, J. Comput. Chem. Jpn., 18, 142-144 (2019).
  200. カチオン性イリジウム触媒を用いた均一系触媒反応における相対論効果, 髙島千波, 五十幡康弘, 栗田久樹, 高野秀明, 柴田高範, 中井浩巳, J. Comput. Chem. Jpn., 18, 136-138 (2019).
  201. Electrode Polarization Effects on Interfacial Kinetics of Ionic Liquid at Graphite Surface: An Extended Lagrangian-based Constant Potential Molecular Dynamics Simulation Study, T. Inagaki, M. Nagaoka, Journal of Computational Chemistry, 40, 2131-2145 (2019).
  202. Vibrational Spectroscopy in Solution Through Perturbative Ab Initio Molecular Dynamics Simulations, C. Bistafa, Y. Kitamura, M. Martins-Costa, M. Nagaoka, M. Ruiz-Lopez, Journal of Chemical Theory and Computaion, 15, 4615-4622 (2019).
  203. Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire Extinguishing Electrolyte: Formation of Pure Inorganic Layer in Highly Salt Concentration, A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka, The Journal of Physical Chemistry Letters, 10, 5949-5955 (2019).
  204. Theoretical Analysis of Electrode-dependent Interfacial Structures on Hydrate-melt Electrolytes, N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, M. Nagaoka, A. Yamada, Journal of Chemical Physics, 152, 124706 (5 pages) (2020).
  205. Free-energy analysis of the hydration and cosolvent effects on the β-sheet aggregation through all-atom molecular dynamics simulation, Keiichi Masutani, Yu Yamamori, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 150, 145101 (14 pages) (2019).
  206. Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method, Yoshiki Ishii, Naoki Yamamoto, Nobuyuki Matubayasi, J. Chem. Theory Comput., 15, 2896-2912 (2019).
  207. Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 150, 204502 (6 pages) (2019).
  208. Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions, Keisuke Mizuta, Yoshiki Ishii, Kang Kim, Nobuyuki Matubayasi, Soft Matter, 15, 4380-4390 (2019).
  209. Consistency of geometrical definitions of hydrogen bonds based on the two-dimensional potential of mean force with respect to the time correlation in liquid water over a wide range of temperatures, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Mol. Liq., 294, 111603 (6 pages) (2019).
  210. Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus, Hodaka Mori, Nobuyuki Matubayasi, J. Chem. Phys., 151, 114904 (14 pages) (2019).
  211. Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending, Naoya Tomoshige, Hideyuki Mizuno, Tatsuya Mori, Kang Kim, Nobuyuki Matubayasi, Sci. Rep., 9, 19514 (13 pages) (2019).
  212. Self-Consistent Scheme Combining MD and Order‑N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids, Yoshiki Ishii, Nobuyuki Matubayasi, J. Chem. Theory Comput., 16, 651-665 (2020).
  213. Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations, Kazuo Yamada, Nobuyuki Matubayasi, Macromolecules, 53, 775-788 (2020).
  214. Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface, K. Tada, T. Maruyama, H. Koga, M. Okumura, S. Tanaka, Molecules, 24, 505 (22 pages) (2019).
  215. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach, Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Chemical Physics Letters, 724, 115-121 (2019).
  216. Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments, H. Koga, A. Hayashi, Y. Ato, K. Tada, S. Hosokawa, T. Tanaka, M. Okumura, Catalysis Today, 332, 236-244 (2019).
  217. Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts, Kohei Tada, Hiroaki Koga, Yoshinori Ato, Akihide Hayashi, Mitsutaka Okumura, Shingo Tanaka, Molecular Physics, 117, 2251-2259 (2019).
  218. Facile NO-CO elimination over zirconia-coated Cu(110) surfaces: Further evidence from DFT+U calculations, H. Koga, A. Hayashi, Y. Ato, K. Tada, S. Hosokawa, T. Tanaka, M. Okumura, Applied Surface Science, 145252 (11 pages) (2020).
  219. Activation of Methane at Metal-Support Interface of Ni4-CeO2(111) Catalyst: A Theoretical Study, R. K. Singha, Y. Tsuji, M. H. Mahyuddin, K. Yoshizawa, J. Phys. Chem. C., 123, 9788-9798 (2019).
  220. Prediction of the Glass Transition Temperatures of Linear Homo/Heteropolymers and Cross-linked Epoxy Resins, Chisa Higuchi, Dragos Horvath, Gilles Marcou, Kazunari Yoshizawa, Alexandre Varnek, ACS Appl. Polym. Mater., 1, 1430-1442 (2019).
  221. Lithium-Richest Phase of Lithium Tetrelides Li17/Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride, Y. Tsuji, W. Hashimoto, K. Yoshizawa, Bull. Chem. Soc. Jpn., 92, 1154-1169 (2019).
  222. Mechanistic Insights into Methane Oxidation by Molecular Oxygen under Photoirradiation: Controlled Radical Chain Reactions, Y. Hori, T. Abe, Y. Shiota, K. Yoshizawa, Bull. Chem. Soc. Jpn., 92, 1840-1846 (2019).
  223. Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex, Takumi Nakanishi, Yuta Hori, Hiroyasu Sato, Shuqi Wu, Atsushi Okazawa, Norimichi Kojima, Takashi Yamamoto, Yasuaki Einaga, Shinya Hayami, Yusuke Horie, Hajime Okajima, Akira Sakamoto, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato, J. Am. Chem. Soc., 141, 14384-14393 (2019).
  224. Role of Amino-Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO, M. Miyanishi, T. Abe, Y. Hori, Y. Shiota, K. Yoshizawa, Inorg. Chem., 58, 12280-12288 (2019).
  225. Real-Space Observation of Far- and Near-Field-Induced Photolysis of Molecular Oxygen on a Ag(110) Surface by Visible Light, C. Lin, K. Ikeda, Y. Shiota, K. Yoshizawa, T. Kumagai, J. Chem. Phys., 151, 144705 (7 pages) (2019).
  226. Theoretical Study on the Electronic Structure of Heavy Alkali Metal Suboxides, Y. Tsuji, M. Hori, K. Yoshizawa, Inorg. Chem., 59, 1340-1354 (2020).
  227. Room-Temperature Activation of Methane and Direct Formations of Acetic Acid and Methanol on Zn-ZSM-5 Zeolite, Muhammad Haris Mahyuddin, Seiya Tanaka, Yoshihito Shiota, Kazunari Yoshizawa, Bull. Chem. Soc. Jpn., 93, 345-354 (2020).
  228. Numerical simulation method for Brownian particles dispersed in incompressible fluids, H. Yoshida, T. Kinjo, H. Washizu, Chem. Phys. Lett., 737, 1368092 (5 pages) (2019).
  229. Molecular dynamics analysis of adsorption process of anti-copper-corrosion additives to the copper surface, K. Nishikawa, H. Akiyama, K. Yagishita, H. Washizu, Jurnal Tribologi, 21, 63-81 (2019).
  230. First-Principles Study of Na-Ion Battery Performance and Reaction Mechanism of Tin Sulfide as Negative Electrode, H. Kotaka, H. Momida, A. Kitajou, S. Okada, T. Oguchi, Chem. Rec., 19, 811-816 (2019).
  231. First-Principles Study of X-Ray Absorption Spectra in NaFeSO4F for Exploring Na-Ion Battery Reactions, H. Momida, A. Kitajou, S. Okada, T. Oguchi, J. Phys. Soc. Jpn., 88, 124709 (6 pages) (2019).
  232. Significant Role of Oxygen Redox Reaction with O2-Release in Li-Excess Cation-Disordered Rock-Salt Cathodes Li2+2xMn1-xTi1-xO4: First-Principles Calculations, M. Hamaguchi, H. Momida, T. Oguchi, Electrochimica Acta, 330, 135286 (8 pages) (2019).
  233. Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds, K. Nakatani, H. Sato, R. Fukuda, Chemical Physics Letters, 741, 137072 (6 pages) (2020).
  234. Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element, N. Takagi, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki, J. Phys. Chem. A, 123, 7021-7033 (2019).
  235. First-principles approach to the first step of metal-phosphine bond formation to synthesize alloyed quantum dots using dissimilar metal precursor, J. Nagakubo, T. Nishihashi, K. Mishima, K. Yamashita, Chem. Phys., 528, 110512 (8 pages) (2019).
  236. Application of Accelerated Long-range Corrected Exchange Functional [LC-DFT(2Gau)] to Periodic Boundary Condition Systems: CO Adsorption on Cu(111) Surface, K. Mishima, M. Kaneko, J-W. Song, H. Kawai, K. Yamashita, K. Hirao, Journal of Chemical Physics, 152, 104105 (7 pages) (2020).

2018年度

  1. Local Structure Study of Lanthanide Elements by X-ray Absorption Near Edge Structure Spectroscopy, Hiroyuki Asakura, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, Chem. Rec., 19, 1420–1431 (2019).
  2. Necessary and Sufficient Conditions for the Successful Three-Phase Photocatalytic Reduction of CO2 by H2O over Heterogeneous Photocatalysts, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 20, 8423-8431 (2018), correction 20, 20733 (2018).
  3. Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO2 adsorption on Ag-loaded Ga2O3, Yasuro Kojima, Wataru Ota, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Tohru Sato, Chemical Physics Letters, 715, 239-243 (2019).
  4. Photocatalytic Conversion of Carbon Dioxide over A2BTa5O15 (A = Sr, Ba; B = K, Na) Using Ammonia as an Efficient Sacrificial Reagent, Zeai Huang, Sumika Yoshizawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Sustainable Chemistry & Engineering, 6, 8247-8255 (2018).
  5. A nanoLDH catalyst with high CO2 adsorption capability for photo-catalytic reduction, Yasuaki Tokudome, Megu Fukui, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Tsunehiro Tanaka, Masanori Takemoto, Reo Katsura, Masahide Takahashi, Journal of Materials Chemistry A: Materials for Energy and Sustainability, 6, 9684-9690 (2018).
  6. Metal-dependent support effects of oxyhydride-supported Ru, Fe, Co catalysts for ammonia synthesis, Y. Tang, Y. Kobayashi, N. Masuda, Y. Uchida, H. Okamoto, T. Kageyama, S. Hosokawa, F. Loyer, K. Mitsuhara, K. Yamanaka, Y. Tamenori, C. Tassel, T. Yamamoto, T. Tanaka, H. Kageyama, Adv. Energy Mater., 8, 1801772 (9pages) (2018).
  7. Effect of Cr species on photocatalytic stability during the conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, The Journal of Physical Chemistry C, 123, 2894-2899 (2019).
  8. Effect of thickness of chromium hydroxide layer on Ag cocatalyst surface for highly selective photocatalytic conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Sustainable Chemistry & Engineering, 7, 2083-2090 (2019).
  9. Efficient oxygen storage property of Sr-Fe mixed oxide as automotive catalyst support, Kosuke Beppu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Mater. Chem. A, 7, 1013-1021 (2018).
  10. Development of Rh-Doped Ga2O3 Photocatalysts for Reduction of CO2 by H2O as an Electron Donor at more than 300 nm Wavelength, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, J. Phys. Chem. C, 122, 21132-21139 (2018).
  11. Pd/SrFe1-xTixO3-δ as Environmental Catalyst: Purification of Automotive Exhaust Gases, Kosuke Beppu, Akito Demizu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 10, 22182-22189 (2018).
  12. Striking Oxygen-Release/Storage Properties of Fe-Site-Substituted Sr3Fe2O7−δ, Kosuke Beppu, Saburo Hosokawa, Akito Demizu, Yudai Oshino, Kazuki Tamai, Kazuo Kato, Kenji Wada, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 122, 11186-11193 (2018).
  13. Recent progress in photocatalytic conversion of carbon dioxide over gallium oxide and its nanocomposites, Huang Zeai, Kentaro Teramura, Saburo Hosokawa, Hiroyuki Asakura, Tsunehiro Tanaka, Current Opinion in Chemical Engineering, 20, 114-121 (2018).
  14. Redox Dynamics of Pd Supported on CeO2-ZrO2 during Dynamic Oxygen Storage/Release Cycles Analyzed by Time-Resolved In Situ Reflectance Spectroscopy, H. Yoshida, R. Kakei, A. Fujiwara, Y. Uchida, M. Machida, The Journal of Physical Chemistry C, 122, 28173-28181 (2018).
  15. In Situ Time-Resolved Redox Dynamics of Pd Catalysts under Oscillating A/F Conditions, H. Yoshida, R. Kakei, A. Fujiwara, A. Tomita, T. Miki, M. Machida, Topics in Catalysis, 62, 345-350 (2019).
  16. High Turnover Frequency CO-NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles, H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida, The Journal of Physical Chemistry C, 123, 6080-6089 (2019).
  17. Abstraction of I Atom from CH3I by Gas-Phase Aun- (n =1-4) via Reductive Activation of the C–I Bond, S. Muramatsu, K. Koyasu, T. Tsukuda, ACS Omega, 3, 16874-16881 (2018).
  18. Superior Base Catalysis of Group 5 Hexametalates [M6O19]8- (M = Ta, Nb) over Group 6 Hexametalates [M6O19]2- (M = Mo, W), S. Hayashi, N. Sasaki, S. Yamazoe, T. Tsukuda, J. Phys. Chem. C, 122, 29398-29404 (2018).
  19. Photoelectron Spectroscopy of Molecular Anion of Alq3: An Estimation of Reorganization Energy for Electron Transport in the Bulk, T. Yanase, R. Nakanishi, S. Muramatsu, K. Koyasu, H. Yoshida, T. Nagata, T. Tsukuda, ACS Omega, 3, 15200-15204 (2018).
  20. Interconversions of Structural Isomers of [PdAu8(PPh3)8]2+ and [Au9(PPh3)8]3+ Revealed by Ion Mobility Mass Spectrometry, K. Hirata, P. Chakraborty, A. Nag, S. Takano, K. Koyasu, T. Pradeep, T. Tsukuda, J. Phys. Chem. C, 122, 23123-23128 (2018).
  21. Hydride-Mediated Controlled Growth of a Bimetallic (Pd@Au8)2+ Superatom to a Hydride-Doped (HPd@Au10)3+ Superatom, S. Takano, H. Hirai, S. Muramatsu, T. Tsukuda, J. Am. Chem. Soc., 140, 12314-12317 (2018).
  22. Hydride-Doped Gold Superatom (Au9H)2+: Synthesis, Structure, and Transformation, S. Takano, H. Hirai, S. Muramatsu, T. Tsukuda, J. Am. Chem. Soc., 140, 8380-8383 (2018).
  23. An Au25(SR)18 Cluster with a Face-Centered Cubic Core, T. Omoda, S. Takano, S. Yamazoe, K. Koyasu, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 122, 13199-13204 (2018).
  24. Collision-Induced Dissociation of Undecagold Clusters Protected by Mixed Ligands [Au11(PPh3)8X2]+ (X = Cl, C≡CPh), R. Tomihara, K. Hirata, H. Yamamoto, S. Takano, K. Koyasu, T. Tsukuda, ACS Omega, 3, 6237-6242 (2018).
  25. Prominent hydrogenation catalysis of a PVP-stabilized Au34 superatom provided by doping a single Rh atom, S. Hasegawa, S. Takano, S. Yamazoe, T. Tsukuda, Chem. Commun., 54, 5915-5918 (2018).
  26. Gold Ultrathin Nanorods with Controlled Aspect Ratios and Surface Modifications: Formation Mechanism and Localized Surface Plasmon Resonance, R. Takahata, S. Yamazoe, K. Koyasu, K. Imura, T. Tsukuda, J. Am. Chem. Soc., 140, 6640-6647 (2018).
  27. Size-dependent Polymorphism in Aluminum Carbide Cluster Anions AlnC2–: Formation of Acetylide-Containing Structures, K. Tsuruoka, K. Koyasu, S. Hirabayashi, M. Ichihashi, T. Tsukuda, J. Phys. Chem. C, 122, 8341-8347 (2018).
  28. Au25-loaded BaLa4Ti4O15 Water-splitting Photocatalyst with Enhanced Activity and Durability Produced Using New Chromium Oxide Shell Formation Method, W. Kurashige, R. Kumazawa, D. Ishii, R. Hayashi, Y. Niihori, S. Hossain, L. V. Nair, T. Takayama, A. Iwase, S. Yamazoe, T. Tsukuda, A. Kudo, Y. Negishi, J. Phys. Chem. C, 122, 13669-13681 (2018).
  29. Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys, Takashi Toyao, Keisuke Suzuki, Shoma Kikuchi, Satoru Takakusagi, Ken-ichi Shimizu, Ichigaku Takigawa, The Journal of Physical Chemistry C, 122, 8315-8326 (2018).
  30. Acceptorless dehydrogenative coupling reactions with alcohols over heterogeneous catalysts, S. M. A. Hakim Siddiki, Takashi Toyao, Ken-ichi Shimizu, Green Chemistry, 20, 2933-2952 (2018).
  31. Catalytic NO-CO Reactions over La-Al2O3 Supported Pd: Promotion Effect of La, Takashi Toyao, Yuan Jing, Kenichi Kon, Tomoharu Hayama, Shuhei Nagaoka, Ken-ichi Shimizu, Chemistry Letters, 47, 1036-1039 (2018).
  32. Design of Interfacial Sites between Cu and Amorphous ZrO2 Dedicated to CO2-to-Methanol Hydrogenation, Shohei Tada, Shingo Kayamori, Tetsuo Honma, Hiromu Kamei, Akane Nariyuki, Kenichi Kon, Takashi Toyao, Ken-Ichi Shimizu, Shigeo Satokawa, ACS Catalysis, 8, 7809-7819 (2018).
  33. Remarkable Enhancement in Hydrogenation Ability by Phosphidation of Ruthenium: Specific Surface Structure Having Unique Ru Ensembles, Shinya Furukawa, Yukihiko Matsunami, Ikutaro Hamada, Yasushi Hashimoto, Yasushi Sato, Takayuki Komatsu, ACS Catalysis, 8, 8177-8181 (2018).
  34. The Catalytic Reduction of Carboxylic Acid Derivatives and CO2 by Metal Nanoparticles on Lewis-Acidic Supports, Takashi Toyao, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, The Chemical Record, 18, 1374-1393 (2018).
  35. Acceptorless Dehydrogenative Synthesis of Pyrimidines from Alcohols and Amidines Catalyzed by Supported Pt Nanoparticles, Sharmin S. Poly, S. M. A. H. Siddiki, Abeda S. Touchy, Kah Wei Ting, Takashi Toyao, Zen Maeno, Yasuharu Kanda, Ken-ichi Shimizu, ACS Catalysis, 8, 11330-11341 (2018).
  36. Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces, Yoyo Hinuma, Takashi Toyao, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken-ichi Shimizu, The Journal of Physical Chemistry C, 122, 29435-29444 (2018).
  37. Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base, Pussana Hirunsit, Takashi Toyao, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Masahiro Ehara, ChemPhysChem, 19, 2848-2857 (2018).
  38. Oxidant free conversion of alcohols to nitriles over Ni-based catalysts, Yunzhu Wang, Shinya Furukawa, Zhang Zhang, Laura Torrente-Murciano, Saif A. Khan, Ning Yan, Catal. Sci. Technol., 9, 86-96 (2019).
  39. High-silica Hβ Zeolites for Catalytic Hydration of Hydrophobic Epoxides and Alkynes in Water, Sharmin S. Poly, S. M. A. H. Siddiki, Abeda S. Touchy, Shunsaku Yasumura, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Journal of Catalysis, 368, 145-154 (2018).
  40. Esterification of Tertiary Amides by Alcohols Through C-N Bond Cleavage over CeO2, Takashi Toyao, Md. Nurnobi Rashed, Yoshitsugu Morita, Takashi Kamachi, S. M. A. Hakim Siddiki, Md. A. Ali, A. S. Touchy, Kenichi Kon, Zen Maeno, Kazunari Yoshizawa, Ken-ichi Shimizu, ChemCatChem, 11, 449-456 (2019).
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  135. First principles calculations toward understanding SERS of 2,2′-bipyridyl adsorbed on Au, Ag and Au-Ag alloy, M. Takenaka, Y. Hashimoto, T. Iwasa, T. Taketsugu, G. Seniutinas, A. Balčytis, S. Juodkazise, Y. Nishijima, J. Comput. Chem., 40, 925-932 (2019).
  136. Defect-induced efficient dry reforming of methane over two-dimensional Ni/h-boron nitride nanosheet catalysts, Y. Cao, P. Maitarad, M. Gao, T. Taketsugu, H. Li, T. Yan, L. Shi, D. Zhang, App. Catal. B: Environ., 238, 51-60 (2018).
  137. Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13, T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu, J. Phys. Chem. A, 123, 210-217 (2019).
  138. 金・銀・銅クラスターの安定構造，異性化反応経路，およびNO解離反応経路の探索とその電子物性，近藤有輔, 高原里奈, 毛利広野, 高木牧人, 前田理, 岩佐豪, 武次徹也，J. Comput. Chem. Jpn., 18, 64-69 (2019).
  139. An Integral Equation Theory for Two Dimensional Molecular Fluids, Tomoaki Yagi, Hirofumi Sato, Chem. Lett., 47, 901-904 (2018).
  140. A Simple Model of Planar Membrane: An Integral Equation Investigation, Tomoaki Yagi, Hirofumi Sato, J. Comp. Chem., 39, 2576-2581 (2018).
  141. Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks, Takeshi Yamamoto, Hadi Arefi, Sudhanshu Shanker, Hirofumi Sato, Shuichi Hiraoka, J. Phys. Chem. Lett., 20, 6082-6088 (2018).
  142. Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution, Kento Kasahara, Hirofumi Sato, J. Comp. Chem., 39, 1491-1497 (2018).
  143. A Kinetics Study of Ligand Substitution Reaction on Dinuclear Platinum Complexes: Stochastic Versus Deterministic Approach, Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato, J. Comp. Chem., 40, 281-287 (2019).
  144. A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands, Satoshi Takahashi, Yuya Sasaki, Shuichi Hiraoka, Hirofumi Sato, Phys. Chem. Chem. Phys., 21, 6341-6347 (2019).
  145. Self-Assembly Processes of Octahedron-Shaped Pd, Shohei Komine, Satoshi Takahashi, Tatsuo Kojima, Hirofumi Sato, Shuichi Hiraoka, J. Am. Chem. Soc., 141, 3178-3186 (2019).
  146. Platinum Single-atom Adsorption on Graphene: A Density Functional Theory Study, Sasfan Arman Wella, Yuji Hamamoto, Suprijadi, Yoshitada Morikawa, Ikutaro Hamada, Nanoscale Adv., 1, 1165-1174 (2019).
  147. Hydrogen-bond Induced Nitric Oxide Dissociation on Cu(110), Thanh Ngoc Pham, Masahiro Sugiyama, Fahdzi Muttaqien, Septia Eka Marsha Putra, Kouji Inagaki, Do Ngoc Son, Yuji Hamamoto, Ikutaro Hamada, Yoshitada Morikawa, J. Phys. Chem. C, 122, 11814-11824 (2018).
  148. First-principles Study of ZnSnAs2-Based Dilute Magnetic Semiconductors, Hidetoshi Kizaki, Yoshitada Morikawa, Jpn. J. Appl. Phys., 57, 020306 (4 pages) (2018).
  149. Negative dielectric constant of water confined in nanosheets, A. Sugahara, Y. Ando, S. Kajiyama, K. Yazawa, K. Gotoh, M. Otani, M. Okubo, A. Yamada, Nature Communications, 10, 850 (7 pages) (2018).
  150. A General Representation Scheme for Crystalline Solids Based on Voronoi-Tessellation Real Feature Values and Atomic Property Data, Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki, J. Sci. Tech. Adv. Mater., 19, 231-242 (2018).
  151. First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways, Atsushi Ishikawa, Yoshitaka Tateyama, J. Phys. Chem. C, 122, 17378-17388 (2018).
  152. Liquid electrolyte informatics using an exhaustive search with linear regression, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada, Phys. Chem. Chem. Phys., 20, 22585-22591 (2018).
  153. Topologically Disordered Mesophase at Topmost Surface of Crystalline Ice between 120 and 200 K, Toshiki Sugimoto, Yuji Otsuki, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, Yoshiyasu Matsumoto, Phys. Rev. B, 99, 121402 (7 pages) (2019).
  154. Molecular Structure and Vibrational Spectra at Water/Poly(2-methoxyethylacrylate) and Water/Poly(methyl methacrylate) Interfaces: A Molecular Dynamics Simulation Study, Sho Kishinaka, Akihiro Morita, Tatsuya Ishiyama, J. Chem. Phys., 150, 044707 (15 pages) (2019).
  155. Origin of the Overpotential for the Oxygen Evolution Reaction on a Well-defined Graphene Electrode Probed by in situ Sum Frequency Generation Spectroscopy, Qiling Peng, Jiafeng Chen, Hengxing Ji, Akihiro Morita, Shen Ye, J. Am. Chem. Soc., 140, 15548-15571 (2018).
  156. Surface-Restructuring Differences between Polyrotaxanes and Random Copolymers in Aqueous Environment, Aimin Ge, Lin Qiao, Ji-Hun Seo, Nobuhiko Yui, Shen Ye, Langmuir, 34, 12463-12470 (2018).
  157. Metamaterials-Enhanced Infrared Spectroscopic Study of Nanoconfined Molecules by Plasmonics-Nanofluidics Hydrid Device, Thu Le, Akihiro Morita, Kazuma Mawatari, Takehiko Kitamori, Takuo Tanaka, ACS Photonics, 5, 3179-3188 (2018).
  158. Electrolyte and Temperature Effects on Third-Order Susceptibility in Sum Frequency Generation Spectroscopy of Aqueous Salt Solutions, Tatsuya Joutsuka, Akihiro Morita, J. Phys. Chem. C, 122, 11407-11413 (2018).
  159. Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols, Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, Francesco Paesani, ACS Photonics, 4, 1629-1644 (2018).
  160. Singularity-Free Constraint on Molecular Dynamics beyond Lagrange Multiplier, Tomonori Hirano, Lin Wang, Akihiro Morita, Mol. Sim., 44, 965-972 (2018).
  161. Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study, Lin Wang, Liang Xin, Tatsuya Ishiyama, Qiling Peng, Shen Ye, Akihiro Morita, Acta Phys. Chim. Sin., 34, 1124-1135 (2018).
  162. A simple and effective solution to the constrained QM/MM simulations, Hideaki Takahashi, Hiroyuki Kambe, Akihiro Morita, J. Chem. Phys., 148, 134119 (9 pages) (2018).
  163. Hydrated Ion Clusters in Hydrophobic Liquid: Equilibrium Distribution, Kinetics and Implications, Lingjian Wang, Nobuaki Kikkawa, Akihiro Morita, J. Phys. Chem. B, 122, 3562-3571 (2018).
  164. Electrochemical Infrared Spectroscopy, Shen Ye, Compendium of Surface and Interface Analysis, 79-85 (2018).
  165. Molecular Dynamics Study of Structure and Vibrational Spectra at Zwitterionoic Lipid/Aqueous KCl, NaCl, and CaCl2 Solution Interfaces, Tatsuya Ishiyama, Shinnosuke Shirai, Tomoaki Okumura, Akihiro Morita, J. Chem. Phys., 148, 222801 (12 pages) (2018).
  166. Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery, C.-P. Chou, A. W. Sakti, Y. Nishimura, H. Nakai, Chem. Rec., 19, 746-757 (2019).
  167. Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation method, M. Tarumi, H. Nakai, Chem. Phys. Lett., 700, 149-155 (2018).
  168. Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation, Y. Ikabata, R. Aiba, T. Iwanade, H. Nishizawa, F. Wang, H. Nakai, J. Chem. Phys., 148, 184110 (12 pages) (2018).
  169. RAQET: Large-scale two-component relativistic quantum chemistry program package, M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai, J. Comput. Chem., 39, 2333-2344 (2018).
  170. Fractional-occupation-number based divide-and-conquer coupled-cluster theory, T. Yoshikawa, H. Nakai, Chem. Phys. Lett., 712, 184-189 (2018).
  171. Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study, H. Nakai, M. Inamori, Y. Ikabata, Q. Wang, J. Phys. Chem. A, 122, 8905-8910 (2018).
  172. Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method, N. Komoto, T. Yoshikawa, J. Ono, Y. Nishimura, H. Nakai, J. Chem. Theory Comput., 15, 1719-1727 (2019).
  173. Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density, J. Seino, R. Kageyama, M. Fujinami, Y. Ikabata, H. Nakai, J. Chem. Phys., 148, 247105 (13 pages) (2018).
  174. Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum, M. Hayami, J. Seino, H. Nakai, Int. J. Quant. Chem., 118, e25640 (15 pages) (2018).
  175. A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials, C. Bistafa, Y. Kitamura, M. T. C. Martins-Costa, M. Nagaoka, M. F. Ruiz-Lopez, J. Chem. Theor. Comp., 14, 3262-3271 (2018).
  176. Red Moon Methodology Compatible with Quantum Mechanics/Molecular Mechanics Framework: Application to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System, Takuya Fujie, Norio Takenaka, Yuichi Suzuki, Masataka Nagaoka, The Journal of Chemical Physics, 149, 044113 (8 pages) (2018).
  177. Concentration Effect of Fluoroethylene Carbonate on Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries, Amine Bouibes, Norio Takenaka, Takuya Fujie, Kei Kubota, Shinichi Komaba, Masataka Nagaoka, ACS Applied Materials & Interfaces, 10, 28525-28532 (2018).
  178. Atomistic Chemical Computation of Olefin Polymerization Reaction Catalyzed by (Pyridylamido)hafnium(IV) Complex: Application of Red Moon Simulation, K. Matsumoto, M. Takayanagi, Y. Suzuki, N. Koga, M. Nagaoka, J. Comp. Chem., 40, 421-429 (2019).
  179. Crucial Role of Electron Transfer from Interfacial Molecules in Negative Potential Shift of Au Electrode Immersed in Ionic Liquid, Taichi Inagaki, Norio Takenaka, Masataka Nagaoka, Physical Chemistry Chemical Physics, 20, 29362-29373 (2018).
  180. QM/MM法を組み合わせたRed Moon法によるSEI膜形成シミュレーション，藤江拓哉, 竹中規雄, 長岡正隆，Journal of Computer Chemistry, Japan, 18, 29-37 (2019).
  181. Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules, Norio Takenaka, Masataka Nagaoka, The Chemical Record, 19, 799-810 (2019).
  182. Selective Sorting of Polymers with Different Terminal Groups Using Metal-Organic Frameworks, B. Le Ouay, C. Watanabe, S. Mochizuki, M. Takayanagi, M. Nagaoka, T. Kitao, T. Uemura, Nature Communications, 9, 3635 (8 pages) (2018).
  183. Microscopic Origin of Different Hydration Pattern of Paranitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method, C. Bistafa, Y. Kitamura, M. Nagaoka, S. Canuto, J. Phys. Chem. B, 122, 9202-9209 (2018).
  184. Free-Energy Analysis of Peptide Binding in Lipid Membrane Using All-Atom Molecular Dynamics Simulation Combined with Theory of Solutions, Tomoko Mizuguchi, Nobuyuki Matubayasi, J. Phys. Chem. B, 122, 3219-3229 (2018).
  185. The Excess Chemical Potential of Water at the Interface with a Protein from End Point Simulations, Bin W. Zhang, Di Cui, Nobuyuki Matubayasi, Ronald M. Levy, J. Phys. Chem. B, 122, 4700-4707 (2018).
  186. Statistical thermodynamic foundation for mesoscale aggregation in ternary mixtures, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 20, 13777-13784 (2018).
  187. Structure and permeability of ionomers studied by atomistic molecular simulation combined with the theory of solutions in the energy representation, Tomonori Kawakami, Isamu Shigemoto, Nobuyuki Matubayasi, J. Chem. Phys., 148, 214903 (14 pages) (2018).
  188. How do hydrogen bonds break in supercooled water?: Detecting pathways not going through saddle point of two-dimensional potential of mean force, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 148, 244501 (8 pages) (2018).
  189. Free-energy analysis of physisorption on solid-liquid interface with the solution theory in the energy representation, Naoki Yamamoto, Ippei Nakakuki, Nobuyuki Matubayasi, J. Chem. Phys., 149, 014504 (10 pages) (2018).
  190. Resin filling into nano-sized pore on metal surface analyzed by all-atom molecular dynamics simulation over a variety of resin and pore sizes, Hodaka Mori, Nobuyuki Matubayasi, Polymer, 150, 360-370 (2018).
  191. The mechanism of salt effects on starch gelatinization from a statistical thermodynamic perspective, Thomas W. J. Nicol, Noriyuki Isobe, James H. Clark, Nobuyuki Matubayasi, Seishi Shimizu, Food Hydrocolloids, 87, 593-601 (2019).
  192. Statistical thermodynamics of regular solutions and solubility parameters, Seishi Shimizu, Nobuyuki Matubayasi, J. Mol. Liq., 273, 626-633 (2019).
  193. Refining evERdock: Improved selection of good protein-protein complex models achieved by MD optimization and use of multiple conformations, Ai Shinobu, Kazuhiro Takemura, Nobuyuki Matubayasi, Akio Kitao, J. Chem. Phys., 149, 195101 (10 pages) (2018).
  194. Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach, Eva Pluhařová, Pavel Jungwirth, Nobuyuki Matubayasi, Ondrej Marsalek, J. Chem. Theory Comput., 15, 803-812 (2019).
  195. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3(0001) surface, Kohei Tada, Hiroaki Koga, Hiroaki Sakurai, Shingo Tanaka, Yoshinori Ato, Akihide Hayashi, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Applied Surface Science, 465, 1003-1013 (2019).
  196. Theoretical study of correlations between structures and catalytic activities in polymer-stabilized Au nano cluster catalysts, Yoshinori Ato, Akihide Hayashi, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Journal of Computational Chemistry, 40, 222-228 (2018).
  197. Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Akihide Hayashi, Yoshinori Ato, Takashi Kawakami, Shusuke Yamanaka, E-Journal of Surface Science and Nanotechnology, 16, 267-273 (2018).
  198. 金属表面に担持した酸化物超薄膜のNO-CO反応活性 –密度汎関数計算による新規触媒の検討–，古賀裕明, 多田幸平, 林亮秀, 安渡佳典, 奥村光隆，Journal of Computer Chemistry, Japan, 18, 1-8 (2019).
  199. Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka, Chem. Phys. Lett., 701, 103-108 (2018).
  200. Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst, Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, E-Journal of Surface Science and Nanotechnology, 16, 242-246 (2018).
  201. Clarification of the interaction between Au atoms and the anatase TiO2(112) surface using density functional theory, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka, Surf. Sci., 670, 23-32 (2018).
  202. Aerobic Oxidation of Alkanes on Icosahedron Gold Nanoparticles, A. Staykov, T. Miwa, and K. Yoshizawa, J. Catal., 364, 141-153 (2018).
  203. Adsorption and Activation of Methane on the (110) Surface of Rutile-Type Metal Dioxides, Y. Tsuji, K. Yoshizawa, J. Phys. Chem. C, 122, 15359-15381 (2018).
  204. Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts, M. Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Kazunari Yoshizawa, Acc. Chem. Res., 51, 2382-2390 (2018).
  205. Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species, M. Haris Mahyuddin, Takahiro Tanaka, Aleksandar Staykov, Yoshihito Shiota, Kazunari Yoshizawa, Inorg. Chem., 57, 10146-10152 (2018).
  206. Effects of Electron-Phonon Coupling on Quantum Interference in Polyenes, Y. Tsuji, K. Yoshizawa, J. Chem. Phys., 149, 134115 (15 pages) (2018).
  207. DFT Exploration of Active Site Motifs in Methane Hydroxylation by Ni-ZSM-5 Zeolite, M. Haris Mahyuddin, Kazunari Yoshizawa, Catal. Sci. Tech., 8, 5875-5885 (2018).
  208. Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface, K. Yoshizawa, H. Murata, H. Tanaka, Langmuir, 34, 14428-14438 (2018).
  209. Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water, C. Higuchi, H. Tanaka, K. Yoshizawa, J. Comput. Chem., 40, 164-171 (2019).
  210. Cupric-superoxide complex that induces a catalytic aldol reaction-type C-C bond formation, Tsukasa Abe, Yuta Hori, Yoshihito Shiota, Takehiro Ohta, Yuma Morimoto, Hideki Sugimoto, Takashi Ogura, Kazunari Yoshizawa, Shinobu Itoh, Commun. Chem., 2, 12 (7 pages) (2019).
  211. Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite, Yuta Tsuji, Yasuhiro Kitamura, Masao Someya, Toshihiko Takano, Michio Yaginuma, Kohei Nakanishi, Kazunari Yoshizawa, ACS Omega, 4, 4491-4504 (2019).
  212. Coarse-grained model for spring friction study of micron-scale iron by smoothed particle hydrodynamics, Le Van Sang, A. Yano, S. Fujii, N. Sugimura, H. Washizu, EPL (Europhys. Lett.) 122, 2, 26004 (2018).
  213. Smoothed particle hydrodynamics study of friction of the coarse-grained α-Al2O3/α-Al2O3 and α-Fe2O3/α-Fe2O3 contacts in behavior of the spring interfacial potential, Le Van Sang, A. Yano, A. Isohashi, N. Sugimura, H. Washizu, Trib. Intl., 135, 296-304 (2019).
  214. First-Principles Study on Cathode Properties of Li2MTiO4 (M = V, Cr, Mn, Fe, Co, and Ni) with Oxygen Deficiency for Li-Ion Batteries, Motoyuki Hamaguchi, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 87, 044805 (8 pages) (2018).
  215. 第一原理計算を用いた硫化スズ電極のNaイオン電池性能評価と放電機構解明， 小鷹浩毅，籾田浩義，喜多條鮎子，岡田重人，小口多美夫，J. Comput. Chem. Jpn., 18, 78-83 (2019).
  216. A Theoretical Study on the Charge and Discharge States of Na-ion Battery Cathode Material, Na1+xFePO4F, Chikashi Shinagawa, Yusuke Morikawa, Shin-ichi Nishimura, Hiroshi Ushiyama, Atsuo Yamada, Koichi Yamashita, J. Comp. Chem., 40, 239-248 (2018).
  217. Li and Na Interaction with Ti2C-MXene: A First-Principle Calculation, Shunsuke Kurahashi, Saeid Arabnejad, Hiroshi Ushiyama, Koichi Yamashita, J. Comput. Chem. Jpn,, 18, 84-94 (2019).
  218. Mechanisms of NO-CO Reaction over Highly Dispersed Cuprous Oxide on γ-Alumina Catalyst Using Metal-Support Interfacial Site in the Presence of Oxygen: Similarities to and Difference from Biological Systems, R. Fukuda, S. Sakai, N. Takagi, M. Matsui, M. Ehara, S. Hosokawa, T. Tanaka, S. Sakaki, Catalysis Science & Technology, 8, 3833-3845 (2018).
  219. Electronic Origin of Catalytic Nitric Oxide Reduction upon Small Rhodium and Copper Clusters, R. Fukuda, Journal of Computational Chemistry Japan, 18, 95-101 (2019).
  220. Quantum Chemical Study on the High Pressure Effect for [4+4] Retrocycloaddition of Anthracene Cyclophane Photodimer, R. Fukuda, K. Nakatani, Journal of Physical Chemistry C, 123, 4493-4501 (2019).
  221. Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism, N. Takagi, K. Ishimura, H. Miura, T. Shishido, R. Fukuda, M. Ehara, S. Sakaki, ACS Omega, 4, 2596- 2609 (2019).
  222. Electronic Processes in NO Dimerization on Ag and Cu Clusters: DFT and MRMP2 Studies, N. Takagi, M. Nakagaki, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki, J. Comput. Chem., 40, 181-190 (2019).
  223. Reactions of a Silylyne Complex with Aldehydes: Formation of W-Si-O-C Four-Membered Metallacycles and Their Metathesis-Like Fragmentation, T. Yoshimoto, H. Hashimoto, N. Takagi, S. Sakaki, N. Hayakawa, T. Matsuo, H. Tobita, Chem. Eur. J., 25, 3795-3798 (2019).
  224. 担持金属触媒のための軌道–バンド間相互作用解析と埋め込みクラスターモデルの開発，松井正冬，榊茂好，Journal of Computer Chemistry, Japan, 18, 49-63 (2019).

2017年度

  1. Effects of the Structure of the Rh3+ Modifier on Photocatalytic Performances of an Rh3+/TiO2 Photocatalyst under Irradiation of Visible Light, Sho Kitano, Masaaki Sadakiyo, Kenichi Kato, Miho Yamauchi, Hiroyuki Asakuura, Tsunehiro Tanaka, Kenji Hashimoto, Hiroshi Kominami, Appl. Catal. B, 205, 340-346 (2017).
  2. Visible Light-Induced Water Splitting in an Aqueous Suspension of a Plasmonic Au/TiO2 Photocatalyst with Metal Co-Catalysts, Atsuhiro Tanaka, Kentaro Teramura, Saburo Hosokawa, Hiroshi Kominami, Tsunehiro Tanaka, Chemical Science, 8, 2574-2580 (2017).
  3. Flux method fabrication of potassium rare-earth tantalates for CO2 photoreduction using H2O as an electron donor, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Catalysis Today, 300, 173-182 (2018).
  4. Efficient photocatalytic carbon monoxide production from ammonia and carbon dioxide by the aid of artificial photosynthesis, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Chemical Science, 8, 5797-5801 (2017).
  5. CO2 capture, storage, and conversion using a praseodymium-modified Ga2O3 photocatalyst, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Journal of Materials Chemistry A, 5, 19351-19357 (2017).
  6. Highly selective photocatalytic conversion of CO2 by water over Ag-loaded SrNb2O6 nanorods, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Applied Catalysis B: Environmental, 218, 770-778 (2017).
  7. Selective Reduction of NO over Cu/Al2O3: Enhanced Catalytic Activity by Infinitesimal Loading of Rh on Cu/Al2O3 Molecular Catalysis, Saburo Hosokawa, Kazuya Matsuki, Kyoko Tamaru, Yudai Oshino, Hirofumi Aritani, Hiroyuki Asakura, Kentaro Teramura, Tsunihiro Tanaka, Molecular Catalysis, 442, 74-82 (2017).
  8. Drastic improvement in the photocatalytic activity of Ga2O3 modified with Mg-Al layered double hydroxide for the conversion of CO2 in water, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Shotaro Kidera, Soichi Kikkawa, Saburo Hosokawa, Hiroyuki Asakura, Tsunehiro Tanaka, Sustainable Energy Fuels, 1, 1740-1747 (2017).
  9. Oxygen Storage Property and Chemical Stability of SrFe1-xTixO3-δ with Robust Perovskite Structure, Akito Demizu, Kosuke Beppu, Saburo Hosokawa, Kazuo Kato, Hiroyuki Asakura, Kentaro Teramura,　Tsunehiro Tanaka, J. Phys. Chem. C, 121, 19358-19364 (2017).
  10. Enhanced Oxygen Release-Storage Property of Pd-Loaded Sr3Fe2O7-δ, Kosuke Beppu, Saburo Hosokawa, Takuya Shibano, Akito Demizu, Kazuo Kato, Kenji Wada, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 19, 14107-14113 (2017).
  11. Visible-Light Selective Photooxidation of Aromatic Hydrocarbons via Ligand-to-Metal Charge Transfer Transition on Nb2O5, Kazuki Tamai, Kazuho Murakami, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 121, 22854-22861 (2017).
  12. A feasibility study of “range-extended” EXAFS measurement at the Pt L3-edge of Pt/Al2O3 in the presence of Au2O3, Hiroyuki Asakura, Naomi Kawamura, Masaichiro Mizumaki, Kiyofumi Nitta, Kenji Ishii, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, J. Anal. At. Spectrom., 33, 84-89 (2018).
  13. Role of lattice oxygen and oxygen vacancy sites in platinum group metal catalysts supported on Sr3Fe2O7-δ for NO-selective reduction, Kosuke Beppu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Sci. Technol., 8, 147-153 (2018).
  14. Enhancement of CO Evolution by Modification of Ga2O3 with Rare-earth Elements for the Photocatalytic Conversion of CO2 by H2O, Hiroyuki Tatsumi, Kentaro Teramura, Zeai Huang, Zheng Wang, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Langmuir, 33, 13929-13935 (2017).
  15. Sodium Cation Substitution in Sr2KTa5O15 toward Enhancement of Photocatalytic Conversion of CO2 Using H2O as an Electron Donor, Zeai Huang, Sumika Yoshizawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Omega, 2, 8187-8197 (2017).
  16. Modification of Ga2O3 by an Ag-Cr core-shell cocatalyst enhances photocatalytic CO evolution for the conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Tatsumi, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Chem. Commun., 54, 1053-1056 (2018).
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  49. Solid-Solution Alloying of Immiscible Ru and Cu with Enhanced CO Oxidation Activity, B. Huang, H. Kobayashi, T. Yamamoto, S. Matsumura, Y. Nishida, K. Sato, K. Nagaoka, S. Kawaguchi, Y. Kubota, H. Kitagawa, J. Am. Chem. Soc., 139, 4643-4646 (2017).
  50. High-Surface-Area Plasmonic MoO3-x: Rational Synthesis and Enhanced Ammonia Borane Dehydrogenation Activity, H. Yin, Y. Kuwahara, K. Mori, H. Cheng, M. Wen, H. Yamashita, Journal of Material Chemistry A, 5, 8946-8953 (2017).
  51. Localized Surface Plasmon Resonances in Plasmonic Molybdenum Tungsten Oxide Hybrid for Visible-Light-Enhanced Catalytic Reaction, H. Yin, Y. Kuwahara, K. Mori, H. Cheng, M. Wen, Y. Huo, H. Yamashita, The Journal of Physical Chemistry C, 121, 23531-23540 (2017).
  52. Enhanced Hydrogen Production from Ammonia Borane using Controlled Plasmonic Performance of Au Nanoparticles Deposited on TiO2, S. Jo, P. Verma, Y. Kuwahara, K. Mori, W. Choi, H. Yamashita, Journal of Materials Chemistry A, 5, 21883-21892 (2017).
  53. Design and Architecture of Metal Organic Frameworks for Visible Light Enhanced Hydrogen Production, M. Wen, K. Mori, Y. Kuwahara, T. An, H. Yamashita, Applied Catalysis B: Environmental, 218, 555-569 (2017).
  54. Synthesis of Mesoporous Silica Supported Ag Nanorods-based Bimetallic Catalysts and Investigation of their Plasmonic Activity under Visible Light Irradiation, P. Verma, Y. Kuwahara, K. Mori, H. Yamashita, Catalysis Science & Technology, 7, 2551-2558 (2017).
  55. Enhancement of Ag-based Plasmonic Photocatalysis in the Hydrogen Production from Ammonia Borane by the Assist of Single-Site Ti-Oxide Moiety within the Silica Framework, P. Verma, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry-A European Journal, 23, 3616-3522 (2017).
  56. Synthesis of Carbon-Supported Pd-Co Bimetallic Catalysts Templated by Co Nanoparticles Using the Galvanic Replacement Method for Selective Hydrogenation, T. Yoshi, K. Nakatsuka, Y. Kuwahara, K. Mori, H. Yamashita, RSC Advances, 7, 22294-22300 (2017).
  57. Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: a dual heterogeneous catalyst for the formic acid/CO2-mediated chemical hydrogen delivery/storage, K. Mori, S. Masuda, H. Tanaka, K. Yoshizawa, M. Che, H. Yamashita, Chem. Commun., 53, 4677-4680 (2017).
  58. Shape effect of MnOx-decorated CeO2 Catalyst in the Diesel Soot Oxidation, K. Mori, Y. Miyauchi, Y. Kuwahara, H. Yamashita, Bulletin of the Chemical Society of Japan, 90, 556-564 (2017).
  59. Liquid-Phase Oxidation of Alkylaromatics to Aromatic Ketones with Molecular Oxygen over a Mn-based Metal-Organic Framework. Y. Kuwahara, Y. Yoshimura, H. Yamashita, Dalton Transactions, 46, 8415-8421 (2017).
  60. Controlling Photocatalytic Activity and Size Selectivity of TiO2 Encapsulated in Hollow Silica Spheres by Tuning Silica Shell Structures Using Sacrificial Biomolecules, K. Fujiwara, Y. Kuwahara, Y. Sumida, H. Yamashita, Langmuir, 33, 6314-6321 (2017).
  61. Synthesis of Ag Nanoparticles Encapsulated in Hollow Silica Spheres for Efficient and Selective Removal of Low-concentrated Sulfur Compounds, K. Fujiwara, Y. Kuwahara, Y. Sumida, H. Yamashita, Journal of Materials Chemistry A, 5, 25431-25437 (2017).
  62. Morphology Controlled Pd Nanocrystals as Catalysts in Tandem Dehydrogenation-hydrogenation Reactions, M. Navlani-García, P. Verma, K. Mori, Y. Kuwahara, H. Yamashita, Journal of Chemical Science, 129, 1695-1703 (2017).
  63. Mesoporous Silica Supported PdAg Bimetallic Nanoparticles as a Plasmonic Catalyst for Chemoselective Hydrogenation of p-Nitrostyrene under Visible Light Irradiation, P. Verma, M. Navlani-García, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Chemical Science, 129, 1661-1669 (2017).
  64. Enhancement of plasmonic activity by Pt/Ag bimetallic nanocatalyst supported on mesoporous silica in the hydrogen production from hydrogen storage material, P. Verma, K. Yuan, Y. Kuwahara, K. Mori, H. Yamashita, Applied Catalysis B: Environmental, 223, 10-15 (2018).
  65. Palladium Nanoparticles Supported on Titanium Doped Graphitic Carbon Nitride for Formic Acid Dehydrogenation, Y. Wu, M. Wen, M. Navlani-García, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry-An Asian Journal, 12, 860-867 (2017).
  66. Specific Enhancement of Activity of Carbon-supported Single-site Co Catalyst in the Microwave-assisted Solvent-free Aerobic Oxidation, T. Yoshi, K. Nakatsuka, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry Letters, 46, 789-791 (2017).
  67. PdCuCr Ternary Nanoparticles Constructed in Situ within a Basic Resin: Enhanced Activity for the Dehydrogenation of Formic Acid, K. Mori, K. Naka, S. Masuda, K. Miyawaki, H. Yamashita ChemCatChem, 9, 3456-3462 (2017).
  68. Single-Atom Ru Catalyst Bound on a Layered Double Hydroxide for Hydrogenation of CO2 to Formic Acid, K. Mori, T. Taga, H. Yamashita, ACS Catalysis, 7, 3147-3151 (2017).
  69. Phosphate Removal from Aqueous Solutions using Calcium Silicate Hydrate Prepared from Blast Furnace Slag, Y. Kuwahara, H. Yamashita, ISIJ International, 57, 1657-1664 (2017).
  70. Poly(ethyleneimine)-tethered Ir Complex Catalyst Immobilized in Titanate Nanotubes for Hydrogenation of CO2 to Formic Acid, Y. Kuwahara, Y. Fujie, H. Yamashita, ChemCatChem, 9, 1906-1914 (2017).
  71. One-pot Synthesis of Molybdenum Oxide Nanoparticles Encapsulated in Hollow Silica Spheres: An Efficient and Reusable Catalyst for Epoxidation of Olefins, Y. Kuwahara, N. Furuichi, H. Seki, H. Yamashita, Journal of Materials Chemistry A, 5, 18518-18526 (2017).
  72. Dramatically Enhanced Phenol Degradation on Alkali Cation-Anchored TiO2/SiO2 Hybrids: Effect of Cation-π Interaction as a Diffusion-Controlling Tool in Heterogeneous Catalysis, Y. Magatani, Y. Kuwahara, K. Nishizawa, H. Yamashita, ChemistrySelect, 2, 4332-4337 (2017).
  73. Controlled Synthesis of Carbon-supported Co Catalysts from Single-site to Nanoparticles: Characterization of the Structural Transformation and Investigation of their Oxidation Catalysis, K. Nakatsuka, T. Yoshi, Y. Kuwahara, K. Mori, H. Yamashita, Physical Chemistry Chemical Physics, 19, 4967-4974 (2017).
  74. PdAg Nanoparticles Supported on Functionalized Mesoporous Carbon: Promotional Effect of Surface Amine Groups in Reversible Hydrogen Delivery/Storage Mediated by Formic Acid/CO2, S. Masuda, K. Mori, Y. Futamura, H. Yamashita, ACS Catalysis, 8, 2277-2285 (2018).
  75. Controlled Pyrolysis of Ni-MOF-74 as a Promising Precursor for the Creation of Highly Active Ni Nanocatalysts in Size-selective Hydrogenation, K. Nakatsuka, T. Yoshi, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry-A European Journal, 24, 898-905 (2018).
  76. Hydrogenative ring-rearrangement of biomass derived 5-(hydroxymethyl)furfural to 3-(hydroxymethyl)cyclopentanol using combination catalyst systems of Pt/SiO2 and lanthanoid oxides, J. Ohyama, Y. Ohira, A. Satsuma, Catal. Sci. Technol., 7, 2947-2953 (2017).
  77. Investigation of Reaction Mechanism of NO-C3H6-CO-O2 Reaction over NiFe2O4 Catalyst, K. Ueda, J. Ohyama, A. Satsuma, ACS Omega, 2, 3135-3143 (2017).
  78. Glucose Isomerization Using Alkali Metal and Alkaline Earth Metal Titanates, J. Ohyama, Y. Zhang, J. Ito, A. Satsuma, ChemCatChem, 9, 2864-2868 (2017).
  79. A Theoretical Insight into Enhanced Catalytic Activity of Au by Multiple Twin Nanoparticles, K. Sawabe, T. Koketsu, J. Ohyama, A. Satsuma, Catalysts, 7, 191-201 (2017).
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  83. Identification of the Basic Sites on Nitrogen-Substituted Microporous and Mesoporous Silicate Frameworks Using CO2 as a Probe Molecule, M. Ogura, S. Fukuzawa, S. Fukunaga, H. Yamazaki, J.N. Kondo, M. Morimoto, R. Guillet-Nicolas, M. Thommes, Langmuir, 34, 1376-1385 (2018).
  84. Selective Hydrogenolysis of Tetrahydrofurfuryl Alcohol over Pt/WO3/ZrO2 Catalysts: Effect of WO3 loading amount on activity, S. Feng, A. Nagao, T. Aihara, H. Miura, T. Shishido, Catal. Today, 303, 207-212 (2018).
  85. Concerted Functions of Surface Acid-Base Pairs and Supported Copper Catalysts for Dehydrogenative Synthesis of Esters from Primary Alcohols, H. Miura, K. Nakahara, T. Kitajima, T. Shishido, ACS Omega, 2, 6167-6173 (2017).
  86. Effect of WO3 loading on the activity of Pt/WO3/Al2O3 catalysts in selective hydrogenolysis of glycerol to 1,3-propanediol, T. Aihara, H. Kobayashi, S. Feng, H. Miura, T. Shishido, Chem. Lett., 46, 1497-1500 (2017).
  87. Highly active and stable Pt-Sn/SBA-15 catalyst prepared by direct reduction for ethylbenzene dehydrogenation: Effects of Sn addition, L. Deng, T. Arakawa, T. Ohkubo, H. Miura, T. Shishido, S. Hosokawa, K. Teramura, T. Tanaka, Ind. Eng. Chem. Res., 56, 7160-7172 (2017).
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  90. A luminescent organic radical with two pyridyl groups: high photostability and dual stimuliresponsive properties, with theoretical analyses of photophysical processes, Shun Kimura, Akira Tanushi, Tetsuro Kusamoto, Shuntaro Kochi, Tohru Sato, Hiroshi Nishihara, Chem. Sci., 9, 1996-2007 (2018).
  91. Sodium hexatitanate photocatalysts prepared by a flux method for reduction of carbon dioxide with water, H. Yoshida, M. Sato, N. Fukuo, L. Zhang, T. Yoshida, Y. Yamamoto, T. Morikawa, T. Kajino, M. Sakano, T. Sekito, S. Matsumoto, H. Hirata, Catal. Today, 303, 296-304 (2018).
  92. Synthesis of Ag nanoparticles prepared by a solution plasma method and application as a cocatalyst for photocatalytic reduction of carbon dioxide with water, T. Yoshida, N. Yamamoto, T. Mizutani, M. Yamamoto, S. Ogawa, S. Yagi, H. Nameki, H. Yoshida, Catal. Today, 303, 320-326 (2018).
  93. Structural characterization of 2D zirconomolybdate by atomic scale HAADF-STEM and XANES and its highly stable electrochemical properties as a Li battery cathode, Q. Zhu, Z. Zhang, M. Sadakane, F. Matsumoto, N. Hiyoshi, A. Yamamoto, H. Yoshida, A. Yoshida, M. Hara, W. Ueda, Inorg. Chem., 56, 14306-14314 (2017).
  94. Dehydrogenative lactonization of diols with platinum-loaded titanium oxide photocatalyst, E. Wada, A. Tyagi, A. Yamamoto, H. Yoshida, Photochem. Photobio. Sci., 16, 1744-1748 (2017).
  95. Highly selective photocatalytic reduction of carbon dioxide with water over silver-loaded calcium titanate, A. Anzai, N. Fukuo, A. Yamamoto, H. Yoshida, Catal. Commun., 100, 134-138 (2017).
  96. Bifunctional property of Pt nanoparticle deposited on titanium oxide for the photocatalytic sp3C-sp3C cross-coupling reactions between tetrahydrofuran and alkanes, A. Tyagi, A. Yamamoto, T. Kato, H. Yoshida, Catal. Sci. Technol., 7, 2616-2623 (2017).
  97. Direct cyanomethylation of aliphatic and aromatic hydrocarbons with acetonitrile over metal loaded titanium oxide photocatalyst, E. Wada, T. Takeuchi, Y. Fujimura, A. Tyagi, T. Kato, H. Yoshida, Catal. Sci. Technol., 7, 2457-2466 (2017).
  98. Polyanionic Solid-Solution Cathodes for Rechargeable Batteries, Jiechen Lu, Shin-ichi Nishimura, Atsuo Yamada, Chem. Mater., 29, 3597-3602 (2017).
  99. A Fe-rich sodium iron orthophosphate as cathode material for rechargeable batteries, Jiechen Lu, Shin-ichi Nishimura, Atsuo Yamada, Electrochem. Comm., 79, 51-54 (2017).
  100. Enhanced Li-Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination, Satoshi Kajiyama, Lucie Szabova, Hiroki Iinuma, Akira Sugahara, Kazuma Gotoh, Keitaro Sodeyama, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, Adv. Energy Mater., 7, 1601873 (8 pages) (2017).
  101. Sodium Iron(II) Pyrosilicate Na2Fe2Si2O7: A Potential Cathode Material in the Na2O-FeO-SiO2 System, Abhishek Panigrahi, Shin-ichi Nishimura, Tatau Shimada, Eriko Watanabe, Wenwen Zhao, Gosuke Oyama, Atsuo Yamada, Chem. Mater., 29, 4361-4366 (2017).
  102. Unusual Passivation Ability of Superconcentrated Electrolytes toward Hard Carbon Negative Electrodes in Sodium-Ion Batteries, Koji Takada, Yuki Yamada, Eriko Watanabe, Jianhui Wang, Keitaro Sodeyama, Yoshitaka Tateyama, Kazuhisa Hirata, Takeo Kawase, Atsuo Yamada, ACS Appl. Mater. Interfaces, 9, 33802-33809 (2017).
  103. The crystal structure and sodium disorder of high-temperature polymorph β-Na3PS4, Shin-ichi Nishimura, Naoto Tanibata, Akitoshi Hayashi, Masahiro Tatsumisago, Atsuo Yamada, J. Mater. Chem. A, 5, 25025-25030 (2017).
  104. Fire-extinguishing organic electrolytes for safe batteries, Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada, Nature Energy, 3, 22-29 (2017).
  105. Rhombohedral NASICON-type NaxFe2(SO4)3 for sodium ion batteries: comparison with phosphate and alluaudite phases, Yuki Yamada, Atsuo Yamada, Masataka Nagaoka, J. Mater. Chem. A, 6, 3919-3925 (2018).
  106. Molecular Orbital Principles of Oxygen-Redox Battery Electrodes, Masashi Okubo, Atsuo Yamada, ACS Appl. Mater. Interfaces, 9, 36463-36472 (2017).
  107. MXene as a Charge Storage Host, M. Okubo, A. Sugahara, S. Kajiyama, A. Yamada, Acc. Chem. Res., 51, 591-599 (2018).
  108. Superconcentrated Electrolytes to Create New Interfacial Chemistry in Non-aqueous and Aqueous Rechargeable Batteries, Yuki Yamada, Atsuo Yamada, Chem. Lett., 46, 1065-1073 (2017).
  109. Developing New Functionalities of Superconcentrated Electrolytes for Lithium-ion Batteries, Yuki Yamada, Electrochemistry, 85, 559-565 (2017).
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  111. Cathode Properties of Perovskite-type NaMF3 (M = Fe, Mn, and Co) Prepared by Mechanical Ball Milling for Sodium-ion Battery, A. Kitajou, Y. Ishado, T. Yamashita, H. Momida, T. Oguchi, S. Okada, Electrochemica Acta, 245, 424-429 (2017).
  112. KVPO4F and KVOPO4 toward 4 volt-class potassium-ion batteries, Kuniko Chihara, Akihiro Katogi, Kei Kubota, Shinichi Komaba, Chem. Commun., 53, 5208-5211 (2017).
  113. High performance red phosphorus electrode in ionic liquid-based electrolyte for Na-ion batteries, Mouad Dahbi, Mika Fukunishi, Tatsuo Horiba, Naoaki Yabuuchi, Satoshi Yasuno, Shinichi Komaba, J. Power Sources, 363, 404-412 (2017).
  114. Synthesis of hard carbon from argan shells for Na-ion batteries, Mouad Dahbi, Manami Kiso, Kei Kubota, Tatsuo Horiba, Tarik Chafik, Kazuo Hida, Takashi Matsuyama, Shinichi Komaba, J. Mater. Chem. A, 5, 9917-9928 (2017).
  115. P’2-Na2/3Mn0.9Me0.1O2 (Me = Mg, Ti, Co, Ni, Cu, and Zn): Correlation between Orthorhombic Distortion and Electrochemical Property, Shinichi Kumakura, Yoshiyuki Tahara, Syuhei Sato, Kei Kubota, Shinichi Komaba, Chem. Mater., 29, 8958-8962 (2017).
  116. Laplace Transform Impedance Analysis in the Two-Phase Coexistence Reaction of Spinel Li1+xMn2O4 Positive Electrode, M. Nakayama, N. Nishimura, Y. Kondo, H. Takeda, T. Kasuga, J. Solid State Electrochemistry, 21, 1137-1143 (2017).
  117. Novel discharge-charge mechanism of S-P2S5 composite electrode without electrolyte in all-solid-state Li/S batteries, N. Tanibata, H. Tsukazaki, M. Deguchi, S. Mori, A. Hayashi, M. Tatsumisago, J. Mater. Chem. A, 5, 11224-11228 (2017).
  118. Computational and Experimental Investigations of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr2(PO4)3, Y. Noda, K. Nakano, H. Takeda, M. Kotobuki, L. Lu, M. Nakayama, Chem. Mater., 29, 8983-8991 (2017).
  119. A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data, R. Jalem, M. Nakayama, Y. Noda, T. Le, I. Takeuchi, Y. Tateyama, H. Yamasaki, STAM, 19, 231-242 (2018).
  120. Effect of the Cation on the Stability of Cation-Glyme Complexes and Their Interactions with the [TFSA]- Anion, Seiji Tsuzuki, Toshihiko Mandai, Soma Suzuki, Wataru Shinoda, Takenobu Nakamura, Tetsuya Morishita, Kazuhide Ueno, Shiro Seki, Yasuhiro Umebayashi, Kaoru Dokko, and Masayoshi Watanabe, Physical Chemistry Chemical Physics, 19, 18262-18272 (2017).
  121. Magnesium Bis(trifluoromethanesulfonyl)amide Complexes with Triglyme and Asymmetric Homologues: Phase Behavior, Coordination Structures and Melting Point Reduction, Kei Hashimoto, Soma Suzuki, Morgan L. Thomas, Toshihiko Mandai, Seiji Tsuzuki, Kaoru Dokko, Masayoshi Watanabe, Physical Chemistry Chemical Physics, 20, 7998-8007 (2018).
  122. Magnetic Phase Switching in a Tetraoxolene-Bridged Honeycomb Ferrimagnet Using a Lithium Ion Battery System, K. Taniguchi, J. Chen, Y. Sekine, H. Miyasaka, Chemistry of Materials, 29, 10053-10059 (2017).
  123. The Effect of Anion-Sublattice Structure on the Displacement Reaction in Copper Sulfide Cathodes of Rechargeable Magnesium Batteries, Y. Tashiro, K. Taniguchi, H. Miyasaka, Chemistry Letters, 46, 1240-1242 (2017).
  124. Magneto-ionic phase control in a quasi-layered donor/acceptor metal-organic framework by means of a Li-ion battery system, K. Taniguchi, K. Narushima, K. Yamagishi, N. Shito, W. Kosaka, H. Miyasaka, Japanese Journal of Applied Physics, 56, 060307 (4 pages) (2017).
  125. Na-Excess Cation-Disordered Rocksalt Oxide: Na1.3Nb0.3Mn0.4O2, Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta, Naoaki Yabuuchi, Chemistry of Materials, 29, 5043-5047 (2017).
  126. Effect of Nanosizing on Reversible Sodium Storage in NaCrO2 Electrode, Yuka Tsuchiya, Alexey Glushenkov, Naoaki Yabuuchi, ACS Applied Nano Materials, 1, 364-370 (2018).
  127. All-Solid-State Na/S Batteries with a Na3PS4 Electrolyte Operating at Room Temperature, N. Tanibata, M. Deguchi, A. Hayashi, M. Tatsumisago, Chem. Mater., 29, 5232-5238 (2017).
  128. Characterization of Sulfur Nanocomposite Electrodes Containing Phosphorus Sulfide for High-Capacity All-Solid-State Na/S Batteries, N. Tanibata, H. Tsukasaki, M. Deguchi, S. Mori, A. Hayashi, M. Tatsumisago, Solid State Ionics, 311, 6-13 (2017).
  129. Preparation of Sodium Ion Conductive Na10GePxS12 Glass-ceramic Electrolytes, F. Tsuji, N. Tanibata, A. Sakuda, A. Hayashi, M. Tatsumisago, Chem. Lett. 47, 13-15 (2018).
  130. Crystalline maricite NaFePO2 as a positive electrode material for sodium secondary batteries operating at intermediate temperature, Jinkwang Hwang, Kazuhiko Matsumoto, Yuki Orikasa, Misaki Katayama, Yasuhiro Inada, Toshiyuki Nohira, Rika Hagiwara, Journal of Power Sources, 377, 80-86 (2017).
  131. Electrochemical sodiation-desodiation of maricite NaFePO4 in ionic liquid electrolyte, Jinkwang Hwang, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Electrochemistry, 85, 675-679 (2017).
  132. Physicochemical and electrochemical properties of K[N(SO2F)2]-[N-methyl-N-propylpyrrolidinium] [N(SO2F)2] Ionic Liquids for Potassium-Ion Batteries, Takayuki Yamamoto, Kazuhiko Matsumoto, Rika Hagiwara, Toshiyuki Nohira, The Journal of Physical Chemistry C, 121, 18450-18458 (2017).
  133. Structural and electrochemical properties of hard carbon negative electrodes for sodium secondary batteries using the Na[FSA]-[C3C1pyrr][FSA] ionic liquid electrolyte, Takayuki Yamamoto, Tetsuji Yamaguchi, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochemistry, 85, 391-396 (2017).
  134. Electrochemical performance of Na2Ti3O7/C negative electrode in ionic liquid electrolyte for sodium secondary batteries, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwra, Journal of Power Sources, 354, 10-15 (2017).
  135. Thermal, physical, and electrochemical properties of Li[N(SO2F)2]-[1-Ethyl-3-methylimidazolium] [N(SO2F)2] Ionic Liquid Electrolytes for Li Secondary Batteries Operated at Room and Intermediate Temperatures, Kazuhiko Matsumoto, Erisa Nishiwaki, Takafumi Hosokawa, Shinya Tawa, Toshiyuki Nohira, Rika Hagiwara, The Journal of Physical Chemistry C, 121, 9209-9219 (2017).
  136. A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni), T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara, ChemCatChem, 9, 1222-1229 (2017).
  137. Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure, T. Yang, R. Fukuda, R. Cammi, M. Ehara, J. Phys. Chem. A, 121, 4363-4371 (2017).
  138. Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds, K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, D. Takeuchi, Chem. Lett., 46, 1372-1375 (2017).
  139. Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study, K. Bobuatong, H. Sakurai, M. Ehara, ChemCatChem, 9, 4490-4500 (2017).
  140. Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π‑Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion, K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, H. Masu, J. Org. Chem., 82, 12173-12180 (2017).
  141. Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions, T. Iwasaki, A. Fukuoka, W. Yokoyama, X. Min, I. Hisaki, T. Yang, M. Ehara, H. Kuniyasu, N. Kambe, Chem. Science, 9, 2195-2211 (2018).
  142. Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18–, M. Ebina, T. Iwasa, Y. Harabuchi, T. Taketsugu, J. Phys. Chem. C, 122, 4097-4104 (2018).
  143. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries, Maxim Shishkin, Hirofumi Sato, Journal of Physics: Condensed Matter, 29, 215701 (12 pages) (2017).
  144. Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries, Kento Kasahara, Hiroshi Nakano, Hirofumi Sato, J. Phys. Chem. B, 121, 5293-5299 (2017).
  145. Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models, Yusuke Matsumi, Hiroshi Nakano, Hirofumi Sato, Chem. Phys. Lett., 681, 80-85 (2017).
  146. Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study, Kento Kasahara, Hirofumi Sato, Chem. Lett., 47, 311-314 (2018).
  147. Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study, Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, Hirofumi Sato, Chem. Mater., 30, 1257-1264 (2018).
  148. Dynamics theory for molecular liquids based on an interaction site model, Kento Kasahara, Hirofumi Sato, Phys. Chem. Chem. Phys., 19, 27917-27929 (2017).
  149. A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions, Ken Kajita, Hiroshi Nakano, Hirofumi Sato, Mol. Sim., 43, 997-1003 (2017).
  150. Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly, Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, Hirofumi Sato, Phys. Chem. Chem. Phys., 20, 7383-7386 (2018).
  151. A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule, Yoshihiro Matsumura, Satoru Iuchi, Hirofumi Sato, Phys. Chem. Chem. Phys., 20, 1164-1172 (2018).
  152. Theoretical approaches for dynamical ordering of biomolecular systems, Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, Ryo Akiyama, Biochimica et Biophysica Acta-General Subjects, 1862, 212-228 (2018).
  153. A reaction model on the self-assembly process of octahedron-shaped coordination capsules, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato, Phys. Chem. Chem. Phys., 19, 20338-20342 (2017).
  154. Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study, M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini, J. Comput. Chem., 38, 1084-1092 (2017).
  155. Core-Shell versus Other Structures in Binary Cu38-nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors, Nozomi Takagi, Kazuya Ishimura, Masafuyu Matsui, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki, J. Phys. Chem. C, 121, 10514-10528 (2017).
  156. Embedded cluster model for Al2O3 and AlPO4 surfaces using point charge and periodic electrostatic potential, Masafuyu Matsui, Shigeyoshi Sakaki, J. Phys. Chem. C, 121, 20242-20253 (2017).
  157. Desorption Dynamics of CO2 from Formate Decomposition on Cu(111), F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa, Chem. Comm., 53, 9222-9225 (2017).
  158. CO2 Adsorption on the Copper Surfaces: van der Waals Density Functional and TPD Studies, F. Muttaqien, Y. Hamamoto, I. Hamada, K. Inagaki, Y. Shiozawa, K. Mukai, T. Koitaya, S. Yoshimoto, J. Yoshinobu, Y. Morikawa, J. Chem. Phys., 147, 094702 (8 pages) (2017).
  159. First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination, Teruo Hirakawa, Yuta Uramoto, Susumu Yanagisawa, Takashi Ikeda, Kouji Inagaki, Yoshitada Morikawa, J. Phys. Chem. C, 121, 19904-19914 (2017).
  160. Mechanistic Analysis of Oxygen Vacancy Formation and Ionic Transport in Sr3Fe2O7-δ, Tadashi Ohta, Hidetoshi Kizaki, Yoshitada Morikawa, J. Phys. Chem. C, 122, 4172-4181 (2018).
  161. Hybrid Image Potential States in Molecular Overlayers on Graphene, S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, Y. Hamamoto, Phys. Rev. Materials, 1, 061001 (5 pages) (2017).
  162. Hybrid solvation models for bulk, interface, and membrane: reference interaction site methods coupled with density functional theory, Satomichi Nishihara, Minoru Otani, Physical Review B, 96, 115429 (6 pages) (2017).
  163. Oxygen redox in hexagonal layered NaxTMO3 (TM =4d elements) for high capacity Na ion batteries, M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Mater. Chem. A, 6, 3747-3753 (2018).
  164. Structure at the Air/Water Interface in the Presence of Phenol: A Study using Heterodyne-Detected Vibrational Sum Frequency Generation and Molecular Dynamics Simulation, Ryoji Kusaka, Tatsuya Ishiyama, Satoshi Nihonyanagi, Akihiro Morita, Tahei Tahara, Phys. Chem. Chem. Phys., 20, 3002-3009 (2017).
  165. Unveiling Subsurface Hydrogen-Bond Structure of Hexagonal Water Ice, Yuji Otsuki, Toshiki Sugimoto, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, Yoshiyasu Matsumoto, Phys. Rev. B, 96, 115405 (14 pages) (2017).
  166. Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers, Lin Wang, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. A, 121, 6687-6700 (2017).
  167. Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman and SFG Spectra of Ethanol, Lin Wang, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. A, 121, 6701-6712 (2017).
  168. A QM/MM Study on the Correlation between the Polarizations of π and σ Electrons in a Hydrated Benzene, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, Mol. Sim., 43, 1209-1217 (2017).
  169. Effect of Third-Order Susceptibility in Sum Frequency Generation Spectroscopy: Molecular Dynamics Study in Liquid Water, Tatsuya Joutsuka, Tomonori Hirano, Michiel Sprik, Akihiro Morita, Phys. Chem. Chem. Phys., 20, 3040-3053 (2017).
  170. Adsorption of organic carbonate solvents on a carbon surface probed by sum frequency generation (SFG) vibrational spectroscopy, Qiling Peng, Huijin Liu, Shen Ye, J. Electroanal. Chem., 800, 134-143 (2017).
  171. Electrochemistry of Oxygen at Ir Single Crystalline Electrodes in Acid, Jie Wei, Yong-Li Zheng, Zi-Yue Li, Mian-Le Xu, Yan-Xia Chen, Shen Ye, Electrochimica Acta, 246, 329-37 (2017).
  172. Theoretical and Experimental Examination on SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces, Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye, Akihiro Morita, Phys. Chem. Chem. Phys., 19, 8941-8961 (2017).
  173. Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach, Masahiko Nakano, Junji Seino, Hiromi Nakai, Int. J. Quant. Chem., 117, e25356 (9 pages) (2017).
  174. Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach, Masahiko Nakano, Ryota Nakamura, Junji Seino, Hiromi Nakai, Int. J. Quant. Chem., 117, e25366 (12 pages) (2017).
  175. Decomposition of Effective Exchange Integrals of Radical Dimers Using Bond Energy Density Analysis, Yasuhiro Ikabata, Hiromi Nakai, Chem. Lett., 46, 879-882 (2017).
  176. Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method, T. Oyama, Y. Ikabata, J. Seino, H. Nakai, Chem. Phys. Lett., 680, 37-43 (2017).
  177. Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals, Y. Ikabata, Q. Wang, T. Yoshikawa, A. Ueda, T. Murata, K. Kariyazono, M. Moriguchi, H. Okamoto, Y. Morita, H. Nakai, npj Quantum Materials, 2, 27 (7 pages) (2017).
  178. Electrocatalytic synthesis of ammonia by surface proton hopping, R. Manabe, H. Nakatsubo, A. Gondo, K. Murakami, S. Ogo, H. Tsuneki, M. Ikeda, A. Ishikawa, H. Nakai, Y. Sekine, Chem. Sci., 8, 5434-5439 (2017).
  179. Density functional theory analysis of elementary reactions in NOx reduction on Rh surfaces and Rh clusters, F. Deushi, A. Ishikawa, H. Nakai, J. Phys. Chem. C, 121, 15272-15281 (2017).
  180. Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions, M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, H. Nakai, J. Comput. Chem., 38, 2520-2527 (2017).
  181. Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2 chemical absorption in aqueous amine solution, A. W. Sakti, Y. Nishimura, H. Sato, H. Nakai, Bull. Chem. Soc. Jpn., 90, 1230-1235 (2017).
  182. Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tighit-binding calculations, Y. Nishimura, H. Nakai, J. Comput. Chem., 39, 105-116 (2017).
  183. Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis, A. Ishikawa, T. Doi, H. Nakai, J. Catal., 357, 213-222 (2017).
  184. Rigorous pKa estimation of amine species using density-functional tight-binding-based metadynamics simulations, A. W. Sakti, Y. Nishimura, H. Nakai, J. Chem. Theory Comput., 14, 351-356 (2017).
  185. Density-functional tight-binding molecular dynamics simulations of excess proton diffusion in ice Ih, ice Ic, ice III, and melted ice VI phases, A. W. Sakti, Y. Nishimura, C.-P. Chou, H. Nakai, J. Phys. Chem. A, 122, 33-40 (2017).
  186. Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 148, 114109 (8 pages) (2018).
  187. Theoretical analysis of carrier ion diffusion in superconcentrated electrolyte solutions for sodium-ion batteries, M. Okoshi, C.-P. Chou, H. Nakai, J. Phys. Chem. B, 122, 2600-2609 (2018).
  188. How seaweeds release the excess energy from sunlight to surrounding sea water, K. Koizumi, M. Hatakeyama, M. Boero, K. Nobusada, H. Hori, T. Misonou, S. Nakamura, Physical Chemistry Chemical Physics, 19, 15745-15753 (2017).
  189. A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System, Y. Suzuki, M. Nagaoka, The Journal of Chemical Physics, 146, 204102 (9 pages) (2017).
  190. Sequence-regulated Copolymerization based on Periodic Covalent Positioning of Monomers along One-dimensional Nanochannels, S. Mochizuki, N. Ogiwara, M. Takayanagi, M. Nagaoka, S. Kitagawa, T. Uemura, Nature Communications, 9, 329 (6 pages) (2018).
  191. Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by (Pyridylamido)hafnium (IV) Complex, K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka, Organometallics, 37, 343-349 (2018).
  192. Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte, N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka, J. Phys. Chem. C, 122, 2564-2571 (2017).
  193. Probing the Most Stable Isomer of Zirconium Bis(phenoxy-Imine) Cation: A Computational Investigation, S. Saha, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka, The Journal of Physical Chemistry A, 122, 2198-2208 (2018).
  194. Relationship between Solvation Thermodynamics from IST and DFT Perspectives. Ronald M. Levy, Di Cui, Bin W. Zhang, Nobuyuki Matubayasi, J. Phys. Chem. B, 121, 3825-3841 (2017).
  195. Computing Conformational Free Energy Differences in Explicit Solvent: An Efficient Thermodynamic Cycle Using an Auxiliary Potential and a Free Energy Functional Constructed from the End Points, Robert C. Harris, Nanjie Deng, Ronald M. Levy, Ryosuke Ishizuka, Nobuyuki Matbayasi, J. Comput. Chem., 38, 1198-1208 (2017).
  196. Pseudomonas aeruginosa cytochrome c551 denaturation by five systematic urea derivatives that differ in the alkyl chain length, Shinya Kobayashi, Sotaro Fujii, Aya Koga, Satoshi Wakai, Nobuyuki Matubayasi, Yoshihiro Sambongi, Bioscience, Biotechnology, and Biochemistry, 81, 1274-1278 (2017).
  197. Interaction-component analysis of the effects of urea and its alkylated derivatives on the structure of T4-lysozyme, J. Chem. Phys., 146, 225103 (13 pages) (2017).
  198. Energetic Analysis of Adsorption and Absorption of Small Molecule to Nanodroplet of Water, Minoru Sayou, Ryosuke Ishizuka, Nobuyuki Matubayasi, J. Phys. Chem. B, 121, 5995-6001 (2017).
  199. Water activity in liquid food systems: A molecular scale interpretation, Andrew J. Maneffa, Richard Stenner, Avtar S. Matharu, James H. Clark, Nobuyuki Matubayasi, Seishi Shimizu, Food Chemistry, 237, 1133-1138 (2017).
  200. MD simulation analysis of resin filling into nano-sized pore formed on metal surface, Hodaka Mori, Nobuyuki Matubayasi, Appl. Surf. Sci., 427, 1084-1091 (2018).
  201. Unifying hydrotropy under Gibbs phase rule, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 19, 23597-23605 (2017).
  202. Hydrotropy and scattering: pre-ouzo as an extended near-spinodal region, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 19, 26734-26742 (2017).
  203. Effective Charges of Ionic Liquid Determined Self-Consistently through Combination of Molecular Dynamics Simulation and Density-Functional Theory, Ryosuke Ishizuka, Nobuyuki Matubayasi, J. Comput. Chem., 38, 2559-2569 (2017).
  204. Physical driving force of actomyosin motility based on the hydration effect, Makoto Suzuki, George Mogami, Hideyuki Ohsugi, Takahiro Watanabe, Nobuyuki Matubayasi, Cytoskeleton, 74, 512-527 (2017).
  205. Osmolyte depletion viewed in terms of the dividing membrane and its work of expansion against osmotic pressure, Seishi Shimizu, Nobuyuki Matubayasi, Biophysical Chemistry, 231, 111-115 (2017).
  206. A unified perspective on preferential solvation and adsorption based on inhomogeneous solvation theory, Seishi Shimizu, Nobuyuki Matubayasi, Physica A, 492, 1988-1996 (2018).
  207. The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force, Di Cui, Bin W. Zhang, Nobuyuki Matubayasi, Ronald M. Levy, J. Chem. Theory Comput., 14, 512-526 (2018).
  208. Ion hydration: linking self-diffusion and reorientational motion to water structure, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 20, 5909-5917 (2018).
  209. Spatial-decomposition analysis of viscosity with application to Lennard-Jones fluid, Kai-Min Tu, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 148, 094501 (10 pages) (2018).
  210. Probabilistic analysis for identifying the driving force of protein folding, Yoshihiko Tokunaga, Yu Yamamori, Nobuyuki Matubayasi, J. Chem. Phys., 148, 125101 (9 pages) (2018).
  211. Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study, K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura, Appled Surface Science, 411, 149-162 (2017).
  212. High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study, H. Koga, K. Tada, A. Hayashi, Y. Ato, M. Okumura, Catalysis Letters, 147, 1827-1833 (2017).
  213. Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study, H. Koga, K. Tada, A. Hayashi, Y. Ato, M. Okumura, Chemistry Letters, 46, 456-459 (2017).
  214. Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface, K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura, Bulletin of The Chemical Society of Japan, 90, 506-519 (2017).
  215. Combined Theoretical and Experimental Study on Alcoholysis of Amides on CeO2 Surface: A Catalytic Interplay between Lewis Acid and Base Sites, T. Kamachi, S. M. A. H. Siddiki, Y. Morita, M. A. Ali, K. Kon, T. Toyao, K. Shimizu, K. Yoshizawa, Catal. Today, 303, 256-262 (2018).
  216. Molecular Origin of Limiting Shear Stress of Elastohydrodynamic Lubrication Oil Film Studied by Molecular Dynamics, H. Washizu, T. Ohmori, A. Suzuki, Chem. Phys. Lett., 678, 1-4 (2017).
  217. Mechanism of ultra-low friction of multilayer graphene studied by all atom molecular dynamics, T. Maeda, H. Washizu, Microsyst. Technol., 24, 757-764 (2018).
  218. Multiscale Simulations for Lithium-Ion Batteries: SEI Film Growth and Capacity Fading, Chikashi Shinagawa, Hiroshi Ushiyama, Koichi Yamashita, J. Electorochem. Soc., 164, A3018-A3024 (2017).

2016年度

  1. Photocatalytic Conversion of CO2 in Water Using Fluorinated Layered Double Hydroxides as Photocatalysts, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. A, 521, 160-167 (2016).
  2. Rh Nanoparticles with NiOx Surface Decoration for Selective Hydrogenolysis of C-O Bond over Arene Hydrogenation, Jiaguang Zhang, Mahmoud Ibrahim, Vincent Collière, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Karine Philippot, Ning Yan, J. Mol. Catal. A: Chemical, 422, 188-197 (2016).
  3. A ZnTa2O6 Photocatalyst Synthesized via Solid State Reaction for Conversion of CO2 into CO in Water, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 4978-4985 (2016).
  4. Effect of Ti3+ Ions and Conduction Band Electrons on Photocatalytic and Photoelectrochemical Activity of Rutile Titania for Water Oxidation, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 6467-6474 (2016).
  5. Rutile Titanium Dioxide Prepared by Hydrogen Reduction of Degussa P25 for Highly Efficient Photocatalytic Hydrogen Evolution, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 5693-5699 (2016).
  6. Preparation of Transition Metal-Containing Layered Double Hydroxides and Application to the Photocatalytic Conversion of CO2 in Water, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Journal of CO2 Utillization, 15, 6-14 (2016).
  7. Investigation on Electrochemical and Photoelectrochemical Properties of Ni-Al LDH Photocatalyst, Shoji Iguchi, Soichi Kikkawa, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 18, 13811-13819 (2016).
  8. Fabrication of Well-Shaped Sr2KTa5O15 Nanorods with a Tetragonal Tungsten Bronze Structure by a Flux Method for Artificial Photosynthesis, Huan Zeai, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B, 199, 272-281 (2016).
  9. Monolayer Tantalum Oxide on Mesoporous Silica Substrate, Junko N. Kondo, Hiroshi Yamazaki, Asako Ishikawa, Ryota Osuga, Sho Takao, Toshiyuki Yokoi, Soichi Kikkawa, Kentaro Teramura, Tsunehiro Tanaka, Chemistry Select., 1, 3124-3131 (2016).
  10. Generation of Strong Acid Sites on Yttrium-Doped Tetragonal ZrO2-Supported Tungsten Oxides: Effects of Dopant Amounts on Acidity, Crystalline Phase, Kinds of Tungsten Species, and Their Dispersion, Takashi Yamamoto, Aoi Teramachi, Akihiro Orita, Akihito Kurimoto, Takashi Motoi, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 19705-19713 (2016).
  11. Promoter Effect of Pd Species on Mn Oxide Catalysts Supported on Rare-Earth-Iron Mixed Oxide, Saburo Hosokawa, Ryohei Tada, Takuya Shibano, Shogo Matsumoto, Kentaro Teramura, Tsunehiro Tanaka, Catal. Sci. Technol., 6, 7868-7874 (2016).
  12. Dehydrogenative Synthesis of Benzimidazoles under Mild Conditions with Supported Iridium Catalysts, K. Tateyama, K. Wada, H. Miura, S. Hosokawa, R. Abe, M. Inoue, Catal. Sci. Technol., 6, 1677-1684 (2016).
  13. Improved Photocatalytic Water Oxidation with Fe3+/Fe2+ Redox on Rectangular-Shaped WO3 Particles with Specifically Exposed Crystal Faces via Hydrothermal Synthesis, O. Tomita, S. Nitta, Y. Matsuta, S. Hosokawa, M. Higashi, R. Abe, Chem Lett., 46, 221-224 (2016).
  14. Stabilizing a Platinum1 Single-Atom Catalyst on Supported Phosphomolybdic Acid without Compromising Hydrogenation Activity, Bin Zhang, Hiroyuki Asakura, Jia Zhang, Jiaguang Zhang, Sudipta De, Ning Yan, Angew. Chem. Int. Ed., 55, 8319–8323 (2016).
  15. TWC Performance of Honeycomb Catalysts Coated with Pd-Supported 10Al2O3·2B2O3 and Its Cation-Substituted Compounds, Y. Nagao, Y. Nakahara, T. Sato, S. Nakano, M. Machida, Emission Control Science & Technology, 2, 57-65 (2016).
  16. Local Structures and TWC Activity for Pd Supported on Ni-Substituted Aluminium Oxide Borate, Y. Nagao, T. Hamada, A. Imamura, S. Hinokuma, Y. Nakahara, M. Machida, Catalysis Science & Technology, 6, 5464-5472 (2016).
  17. A Nanometric Rh Overlayer on a Metal Foil Surface as a Highly Efficient Three-way Catalyst, S. Misumi, H. Yoshida, S. Hinokuma, T. Sato, M. Machida, Scientific Reports, 6, 29737 (8 pages) (2016).
  18. Structure and Catalytic Property of Cr-Cu Embedded CeO2 Surface with Different Cr/Cu Ratios, H. Yoshida, Y. Okabe, S. Misumi, H. Oyama, K. Tokusada, S. Hinokuma, M. Machida, The Journal of Physical Chemistry C, 120, 26852-26863 (2016).
  19. Lean NOx Reduction over Rh/ZrP2O7 Catalyst under Steady-state and Perturbation Conditions, H. P. Buwono, S. Takeshita, H. Yoshida, Y. Nagao, Y. Nakahara, M. Machida, Catalysis Today, Vol. 281, 583-589 (2017).
  20. Catalytic NO-CO Reaction over Cr-Cu Embedded CeO2 Surface Strcutrue, H. Yoshida, Y. Okabe, N. Yamashita, S. Hinokuma, M. Machida, Catalysis Today, 281, 590-595 (2017).
  21. An Attempt to Stabilize Ru Catalysts against Volatilization and Their Activity for Simulated Three-way Catalysis, A. J. Samed, Y. Yamamoto, M. Hidaka, S. Hinokuma, M. Machida, Catalysis Communications, 91, 6-9 (2017).
  22. Amplification of Optical Activity of Gold Clusters by the Proximity of BINAP, S. Takano, T. Tsukuda, J. Phys. Chem. Lett., 7, 4509-4513 (2016).
  23. Tuning the electronic structure of thiolate-protected 25-atom clusters by co-substitution with metals having different preferential site, S. Sharma, S. Yamazoe, T. Ono, W. Kurashige, Y. Niihori, K. Nobusada, T. Tsukuda, Y. Negishi, Dalton Trans., 45, 18064-18068 (2016).
  24. Controlled Synthesis of Carbon Supported Gold Clusters for Rational Catalyst Design, S. Yamazoe, T. Yoskamtorn, S. Takano, S. Yadnum, J. Limtrakul, T. Tsukuda, Chem. Rec., 16, 2338-2348 (2016).
  25. Halogen adsorbates on polymer-stabilized gold clusters: Mass spectrometric detection and effects on catalysis, R. Ishida, S. Arii, W. Kurashige, S. Yamazoe, K. Koyasu, Y. Negishi, T. Tsukuda, Chin. J. Catal., 37, 1656-1661 (2016).
  26. Rayleigh Instability and Surfactant-Mediated Stabilization of Ultrathin Gold Nanorods, R. Takahata, S. Yamazoe, C. Warakulwit, J. Limtrakul, T. Tsukuda, J. Phys. Chem. C, 120, 17006-17010 (2016).
  27. Size-Specific, Dissociative Activation of Carbon Dioxide by Cobalt Cluster Anions, A. Yanagimachi, K. Koyasu, D. Y. Valdivielso, S. Gewinner, W. Schöllkopf, A. Fielicke, T. Tsukuda, J. Phys. Chem. C, 120, 14209-14215 (2016).
  28. Partially Oxidized Iridium Clusters Within Dendrimers: Size-Controlled Synthesis and Selective Hydrogenation of 2-Nitrobenzaldehyd, T. Higaki, H. Kitazawa, S. Yamazoe, T. Tsukuda, Nanoscale, 8, 11371-11374 (2016).
  29. Selective and High-Yield Synthesis of Oblate Superatom [PdAu8(PPh3)8]2+, S. Matsuo, S. Takano, S. Yamazoe, K. Koyasu, T. Tsukuda, ChemElectroChem, 3, 1206-1211 (2016).
  30. TiO2-supported Re as a general and chemoselective heterogeneous catalyst for hydrogenation of carboxylic acids to alcohols, T. Toyao, S. M. A. H. Siddiki, A. S. Touchy, W. Onodera, K. Kon, Y. Morita, T. Kamachi, K. Yoshizawa, K. Shimizu, Chem. Eur. J., 23, 1001-1006 (2017).
  31. Acceptorless dehydrogenation of N-heterocycles by supported Pt catalysts, Sondomoyee K Moromi, SMAH Siddiki, Kenichi Kon, Takashi Toyao, Ken-ichi Shimizu, Catalysis Today, 281, 507-511 (2017).
  32. Heterogeneous Platinum Catalysts for Direct Synthesis of Trimethylamine by N-Methylation of Ammonia and Its Surrogates with CO2/H2, T. Toyao, S. M. A. H. Siddiki, K. Ishihara, K. Kon, W. Onodera, K. Shimizu, Chem. Lett., 46, 68-70 (2017).
  33. Atomic-Resolution HAADF-STEM Study of Ag/Al2O3 Catalysts for Borrowing-Hydrogen and Acceptorless Dehydrogenative Coupling Reactions of Alcohols, Kenta Yoshida, Kenichi Kon, Ken-ichi Shimizu, Top. Catal., 59, 1740-1747 (2016).
  34. Catalytic hydrolysis of hydrophobic esters on/in water by high-silica large pore zeolites, S. M. A. H. Siddiki, Takashi Toyao, Kenichi Kon, Abeda S. Touchy, Ken-ichi Shimizu, J. Catal., 344, 741-748 (2016).
  35. NH3-efficient ammoxidation of toluene by hydrothermally synthesized layered tungsten-vanadium complex metal oxides, Y. Goto, K. Shimizu, K. Kon, T. Toyao, T. Murayama, W. Ueda, J. Catal. 344, 346-353, (2016).
  36. Supported rhenium nanoparticle catalysts for acceptorless dehydrogenation of alcohols: structure-activity relationship and mechanistic studies, Kenichi Kon, Wataru Onodera, Takashi Toyao, Ken-ichi Shimizu, Catal. Sci. Technol., 6, 5864-5870 (2016).
  37. Synthesis of 2,5-disubstituted pyrroles via dehydrogenative condensation of secondary alcohols and 1,2-amino alcohols by supported platinum catalysts, S. M. A. H. Siddiki, Abeda S. Touchy, Chandan Chaudhari, Kenichi Kon, Takashi Toyao, Ken-ichi Shimizu, Org. Chem. Front., 3, 846-851 (2016).
  38. Machine-learning prediction of the d-band center for metals and bimetals, Ichigaku Takigawa, Ken-ichi Shimizu, Koji Tsuda, Satoru Takakusagi, RSC Adv., 6, 52587-52595 (2016).
  39. Hydrodeoxygenation of sulfoxides to sulfides by a Pt and MoOx co-loaded TiO2 catalyst, Abeda Sultana Touchy, S. M. A. Hakim Siddiki, Wataru Onodera, Kenichi Kon, Ken-ichi Shimizu, Green Chem., 18, 2554-2560 (2016).
  40. Lewis Acid-Promoted Heterogeneous Platinum Catalysts for Hydrogenation of Amides to Amines, Ken-ichi Shimizu, Wataru Onodera, Abeda S. Touchy, S. M. A. H. Siddiki, Takashi Toyao, Kenichi Kon, ChemistrySelect, 4, 736-740 (2016).
  41. Direct Olefination of Alcohols with Sulfones by Using Heterogeneous Platinum Catalysts, S. M. A. Hakim Siddiki, Abeda Sultana Touchy, Kenichi Kon, Ken-ichi Shimizu, Chem. Eur. J., 22, 6111-6119 (2016).
  42. A low-crystalline ruthenium nano-layer supported on praseodymium oxide as an active catalyst for ammonia synthesis, K. Sato, K. Imamura, Y. Kawano, S. Miyahara, T. Yamamoto, S. Matsumura, K. Nagaoka, Chem. Sci., 8, 674-679 (2017).
  43. Supported Ni catalysts prepared from hydrotalcite-like compounds for the production of hydrogen by ammonia decomposition, K. Sato, N. Abe, T. Kawagoe, S. Miyahara, K. Honda, K. Nagaoka, Int. J. Hydrogen Energy, 42, 6610-6617 (2017).
  44. A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles, K. Sato, H. Tomonaga, T. Yamamoto, S. Matsumura, N.D. Zulkifli, T. Ishimoto, M. Koyama, K. Kusada, H. Kobayashi, H. Kitagawa, K. Nagaoka, Sci. Rep., 6, 28265 (7 pages) (2016).
  45. First-Principles Calculation, Synthesis, and Catalytic Properties of Rh-Cu Alloy Nanoparticles, T. Komatsu, H. Kobayashi, K. Kusada, Y. Kubota, M. Takata, T. Yamamoto, S. Matsumura, K. Sato, K. Nagaoka, H. Kitagawa, Chem. Eur. J., 23, 57-60 (2017).
  46. Electronic Structure Evolution with Composition Alteration of RhxCuy Alloy Nanoparticles, N. Palina, O. Sakata, L.S. Kumara, C. Song, K. Sato, K. Nagaoka, T. Komatsu, H. Kobayashi, K. Kusada, H. Kitagawa, Sci. Rep., 7, 41264 (9 pages) (2017).
  47. Non-Noble-Metal Nanoparticle Supported on Metal-Organic Framework as an Efficient and Durable Catalyst for Promoting H2 Production from Ammonium Borane under Visible Light Irradiation , M. Wen, Y. Cui, Y. Kuwahara, K. Mori, H. Yamashita, ACS Applied Materials & Interfaces, 8, 21278-21284 (2016).
  48. Deposition of Metal Organic Framework Thin Layers on Skeletal Cu Prepared from Cu-Ti Amorphous Alloy and Their Enhanced Catalytic Activities, A. Nozaki, Y. Tanihara, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry Letters, 45, 976-978 (2016).
  49. Hydrogen Doped Metal Oxide Semiconductors with Exceptional and Tunable Localized Surface Plasmon Resonances. H. Cheng, M. Wen, X. Ma, Y. Kuwahara, K. Mori, Y. Dai, B. Huang, H. Yamashita, Journal of American Chemical Society, 138, 9316-9324 (2016).
  50. Screening of Carbon-supported PdAg Nanoparticles in the Hydrogen Production from Formic Acid, M. Navlani-García, K. Mori, Ai Nozaki, Y. Kuwahara, H. Yamashita, Industrial & Engineering Chemistry Research, 55, 7612-7620 (2016).
  51. Highly Efficient Ru/Carbon Catalysts Prepared by Pyrolysis of Supported Ru Complex Towards the Hydrogen Production from Ammonia Borane, M. Navlani-García, K. Mori, Ai Nozaki, Y. Kuwahara, H. Yamashita, Applied Catalysis A: General, 527, 45-52 (2016).
  52. Investigation of Size Sensitivity in the Hydrogen Production from Formic Acid over Carbon-Supported Pd Nanoparticles, M. Navlani-García, K. Mori, Ai Nozaki, Y. Kuwahara, H. Yamashita, ChemistrySelect, 1, 1879-1886 (2016).
  53. Pd/Ag and Pd/Au Bimetallic Nanocatalysts on Mesoporous Silica for Plasmon-mediated Enhanced Catalytic Activity under Visible Light Irradiation, P. Verma, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Material Chemistry A, 4, 10142-10150 (2016).
  54. Ru and Ru-Ni Nanoparticles on TiO2 Support as Extremely Active Catalysts for Hydrogen Production from Ammonia Borane, K. Mori, K. Miyawaki, H. Yamashita, ACS Catalysis, 6, 3128-3135 (2016).
  55. Fabrication of Densely Packed HKUST-1 Metal Organic Framework Thin layers on a Cu Substrate through a Controlled Dissolution of Cu, Y. Tanihara, A. Nozaki, Y. Kuwahara, K. Mori, H. Yamashita, Bulletin of the Chemical Society of Japan, 89, 1048-1053 (2016).
  56. The Effect of Residual Zr on the Catalytic Oxidation Property of Skeletal Au Prepared from Au-Zr Amorphous Alloy, A. Nozaki, Y. Tanihara, Y. Kuwahara T. Ohmichi, K. Mori, T. Nagase, H. Yasuda, C. Louis, H. Yamashita, Journal of Material Chemistry A, 4, 8458-8465 (2016).
  57. Hydrogenation of 1-Octene over Skeletal Pd Catalysts Prepared from Pd-Zr Amorphous Alloys and the Effect of Ni Addition, A. Nozaki, Y. Tanihara, Y. Kuwahara T. Ohmichi, K. Mori, T. Nagase, H. Yasuda, H. Yamashita, Catalysis Today, 265, 138-143 (2016).
  58. Skeletal Ni Catalysts Prepared from Amorphous Ni-Zr Alloys: Enhanced Catalytic Performance for Hydrogen Generation from Ammonia Borane, A. Nozaki, Y. Tanihara, Y. Kuwahara Y. Kuwahara, T. Ohmichi, K. Mori, T. Nagase, H. Yasuda, H. Yamashita, ChemPhysChem, 17, 412-417 (2016).
  59. Cu-Ti アモルファス合金からの多孔質 Cu の調製とアンモニアボラン分解反応への応用, 野﨑安衣, Somchuen Kittima, 谷原康友, 桑原泰隆, 大道徹太郎, 亀川孝, 森浩亮, 山下弘巳, 日本金属学会誌, 第80巻, 365-369 (2016) .
  60. Room-Temperature and Aqueous-Phase Synthesis of Plasmonic Molybdenum Oxide Nanoparticles for Visible-Light-Enhanced Hydrogen Generation, J. Shi, Y. Kuwahara, M. Wen, M. Navlani-Garcia, K. Mori, T. An, H. Yamashita, Chemistry – An Asian Journal, 11, 2377-2381 (2016).
  61. Microwave-antenna Induced in-situ Synthesizing Cu Nanowires Threaded ZIF-8 with Enhanced Catalytic Activity in H2 production, D. Zhang, P. Liu, S. Xiao, X. Qian, H. Zhang, M. Wen, Y. Kuwahara, K. Mori, H. Li, H. Yamashita, Nanoscale, 8, 7749-7754 (2016).
  62. Facile Synthesis of Yolk-Shell Nanostructured Photocatalyst with Improved Adsorption Properties and Molecular-Sieving Properties, Y. Kuwahara, Y. Sumida, H. Yamashita, ChemCatChem, 8, 2781-2788 (2016).
  63. Removal of Phosphate from Aqueous Solution Using Layered Double Hydroxide Prepared from Waste Iron-making Slag, Y. Kuwahara, S. Tamagawa, T. Fujitani, H. Yamashita, Bulletin of the Chemical Society of Japan, 89, 472-480 (2016).
  64. In situ-created Mn(III) Complex Active for Liquid-phase Oxidation of Alkylaromatics to Aromatic Ketones with Molecular Oxygen, Y. Kuwahara, Y. Yoshimura, H. Yamashita, Catalysis Science & Technology, 6, 442-448 (2016).
  65. Spherical TiO2/Mesoporous SiO2 Core/Shell Type Photocatalyst for Water Purification, T. Kamegawa, Y. Ishiguro, Y. Magatani, H. Yamashita, Journal of Nanoscience and Nanotechnology, 16, 9273-9277 (2016).
  66. Design of Visible Light Sensitive Heterogeneous Photocatalyst by Utilization of Sulfocalixarene as Linker of Zinc Porphyrin and Pt-TiO2, T. Kamegawa, H. Imai, H. Yamashita, Bulletin of the Chemical Society of Japan, 89, 743-745 (2016).
  67. Formation of Ru Shell on Co/Al2O3 by Galvanic Deposition Method and Its High Catalytic Performance for Three-Way Conversion, Junya Ohyama, Hiroyuki Ishikawa, Yuji Mahara, Takumi Nishiyama, Atsushi Satsuma, Bull. Chem. Soc. Jpn., 89, 914-921 (2016).
  68. Enhanced activity for methane combustion over Pd/Co/ Al2O3 catalyst prepared by galvanic deposition method. Yuji Mahara, Junya Ohyama, Takumi Tojo, Kazumasa Murata, Hiroyuki Ishikawa, Atsushi Satsuma, Catal. Sci. Technol., 6, 4773-4776 (2016).
  69. NiFe2O4 as an Active Component of Platinum-Group Metal Free Automotive Three-way Catalyst, Kakuya Ueda, Cheen Aik Ang, Yoshihiro Itoh, Junya Ohyama, Atsushi Satsuma, Catal. Sci. Technol., 6, 5797-5800 (2016).
  70. Effect of FeOx-Modification of Al2O3 on Its Supported Au Catalyst for Hydrogenation of 5-Hydroxymethylfurfural, Junya Ohyama, Yoshinori Hayashi, Kakuya Ueda, Yuta Yamamoto, Shigoe Arai, Atsushi Satsuma, J. Phys. Chem. C, 120, 15129-15136 (2016).
  71. Improved hydrogen oxidation reaction under alkaline conditions by ruthenium-iridium alloyed nanoparticles, J. Ohyama, D. Kumada, A. Satsuma, J. Mater. Chem. A, 4, 15980-15985 (2016).
  72. Direct decomposition of NO on metal-loaded zeolites with coexistence of oxygen and water vapor under unsteady-state conditions by NO concentration and microwave rapid heating, T. Ohnishi, K. Kawakami, M. Nishioka, M. Ogura, Catalysis Today, 281, 566-574 (2017).
  73. Two-step catalytic system using pulsatile heating to achieve NO decomposition in the presence of water vapor, S. Harada, T. Ohnishi, M. Ogura, Chemistry Letter, 45, 1283-1284 (2016).
  74. “Super Hydrocarbon Reformer Trap” for the Complete Oxidation of Toluene Using Iron-Exchanged β-Zeolite with a Low Silicon/Aluminum Ratio, Y. Kobatake, K. Momma, S. P. Elangovan, K. Itabashi, T. Okubo, M. Ogura, ChemCatChem, 8, 2516-2524 (2016).
  75. Ruthenium-catalyzed Addition of Aromatic Amides to Internal Alkynes and Subsequent Intramolecular Cyclization for the Atom-Economical Synthesis of Isoindolinones, H. Miura, S. Terajima, K. Tsutsui, T. Shishido, The Journal of Organic Chemistry, 82, 1231-1239 (2017).
  76. Supported Palladium-Gold Alloy Catalysts for Efficient and Selective Hydrosilylation under Mild Conditions with Isolated Single Palladium Atoms in Alloy Nanoparticles as the Main Active Site, H. Miura, K. Endo, R. Ogawa, T. Shishido, ACS Catalysis, 7, 1543-1553 (2017).
  77. Iridium-Catalyzed Synthesis of Acylpyridines by [2+2+2] Cycloaddition of Diynes with Acyl Cyanides, T. Hashimoto, K. Kato, R. Yano, T. Natori, H. Miura, R. Takeuchi, J. Org. Chem., 81, 5393-5400, (2016).
  78. Thermodynamical vibronic coupling constant and density: Chemical potential and vibronic coupling in reactions, Tohru Sato, Naoki Haruta, Kazuyoshi Tanaka, Chem. Phys. Lett., 652, 157-161 (2016).
  79. Fluorescence behavior of 5,10-disubstituted [5]helicene derivatives in solution and the effect of self-assembly on their radiative and non-radiative rate constants, Takashi Hirose, Natsuki Ito, Hromu Kubo, Tohru Sato, Kenji Matsuda, J. Mater. Chem. C, 4, 2811-2819 (2016).
  80. Optoelectronic properties of valence-state-controlled amorphous niobium oxide, T. Onozato, T. Katase, A. Yamamoto, S. Katayama, K. Matsushima, N. Itagaki, H. Yoshida, H. Ohta, J. Phys. Condens. Mater., 28, 255001 (7 pages) (2016).
  81. Ag K- and L3-edge XAFS study on Ag species in Ag/Ga2O3 photocatalysts, M Yamamoto, T Yoshida, N Yamamoto, T Nomoto, A Yamamoto, H Yoshida S Yagi, J. Phys: Conf. Ser., 712, 012074 (3 pages) (2016).
  82. XAFS study on a photodeposition process of Pt nanoparticles on TiO2 photocatalyst, T. Yoshida, Y. Minoura, Y. Nakano, M. Yamamoto, S. Yagi, H. Yoshida, J. Phys: Conf. Ser., 712, 012076 (3 pages) (2016).
  83. Synthesis of ε-Keggin-Type Cobaltomolybdate-Based 3D Framework Material and Characterization Using Atomic-Scale HAADF-STEM and XANES, T. Igarashi, Z. Zhang, T. Haioka, N. Iseki, N. Hiyoshi, N. Sakaguchi, C. Kato, S. Nishihara, K. Inoue, A. Yamamoto, H. Yoshida, N. Tsunoji, Wataru Ueda, T. Sano, M. Sadakane, Inorg. Chem., 56, 2042-2049 (2017).
  84. Platinum loaded sodium tantalate photocatalysts prepared by a flux method for photocatalytic steam reforming of methane, A. Yamamoto, S. Mizuba, Y. Saeki, H. Yoshida, Appl. Catal. A, 521, 125–132 (2016).
  85. Role of doped titanium species in the enhanced photoelectrochemical properties of iron oxide films: Comparison between water oxidation and iodide ion oxidation, F. Amano, B. Ohtani, H. Yoshida, J. Electroanal. Chem., 766, 100-106 (2016).
  86. Direct C-H bond activation of ethers and successive C-C bond formation with benzene by a bifunctional palladium titania photocatalyst, A. Tyagi, T. Matsumoto, T. Kato, H. Yoshida, Catal. Sci. Technol., 6, 4577-4583 (2016).
  87. Masking effect of copper oxides photodeposited on titanium dioxide: Exploring UV, visible, and solar light activity, W. R. Siah, H. O. Lintang, M. Shamsuddin, H. Yoshida, L. Yuliati, Catal. Sci. Technol., 6, 5079-5087 (2016).
  88. High-Temperature Neutron and X-ray Diffraction Study of Fast Sodium Transport in Alluaudite-type Sodium Iron Sulfate, Shin-ichi Nishimura, Yuya Suzuki, Jiechen Lu, Shuki Torii, Takashi Kamiyama, Atsuo Yamada, Chem. Mater., 28, 2393-2399 (2016).
  89. Ionic and Electronic Transport in Alluaudite Na2+2XFe2-X(SO4)3, Jiechen Lu, Atsuo Yamada, ChemElectroChem, 3, 902-905 (2016).
  90. Intermediate honeycomb ordering to trigger oxygen redox chemistry in layered battery electrode, Benoit Mortemard de Boisse, Guandong Liu, Jiangtao Ma, Shin-ichi Nishimura, Sai-Cheong Chung, Hisao Kiuchi, Yoshihisa Harada, Jun Kikkawa, Yoshio Kobayashi, Masashi Okubo, Atsuo Yamada, Nature Comm., 7, 11397 (9 pages) (2016).
  91. Alkaline Excess Strategy to NASICON-Type Compounds towards Higher-Capacity Battery Electrodes, Benoit Mortemard de Boisse, Jun Ming, Shin-ichi Nishimura, Atsuo Yamada, J. Electrochem. Soc., 163, A1469-A1473 (2016).
  92. Superconcentrated electrolytes for a high-voltage lithium-ion battery, Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, Atsuo Yamada, Nature Comm., 7, 12032 (9 pages) (2016).
  93. Hydrate-melt electrolytes for high-energy-density aqueous batteries, Yuki Yamada, Kenji Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada, Nature Energy, 1, 16129 (9 pages) (2016).
  94. Sodium Intercalation Mechanism of 3.8 V Class Alluaudite Sodium Iron Sulfate, Gosuke Oyama, Oliver Pecher, Kent J. Griffith, Shin-ichi Nishimura, Roberta Pigliapochi, Clare P. Grey, Atsuo Yamada, Chem. Mater., 28, 5321-5328 (2016).
  95. Combined Experimental and Computational Analyses on the Electronic Structure of Alluaudite-Type Sodium Iron Sulfate, Gosuke Oyama, Hisao Kiuchi, Sai Cheong Chung, Yoshihisa Harada, Atsuo Yamada, J. Phys. Chem. C, 120, 23323-23328 (2016).
  96. Cathode Property of Na2CxOx [x = 4, 5, and 6] and K2C6O6 for Sodium-ion Batteries, K. Chihara, M. Ito, A. Kitajou, S. Okada, Evergreen, 4, 1-5 (2017).
  97. Cathode Properties of Sodium Manganese Hexacyanoferrate in Aqueous Electrolyte, K. Nakamoto, R. Sakamoto, A. Kitajou, M. Ito, S. Okada, Evergreen, 4, 6-9 (2017).
  98. Insight into Mg-doping Effects on Na3Ni2SbO6 Cathode Host for Na-ion Batteries, Y. Kee, N. Dimov, A. Staykov, S. Okada, Materials Letters, 183, 187-190 (2016).
  99. Investigation of Al-doping Effects on the NaFe0.5Mn0.5O2 Cathode for Na-ion Batteries, Y. Kee, N. Dimov, S. Champet, D. H. Gregory, S. Okada, Ionics, 22, 2245-2258 (2016).
  100. Electrolyte Dependence of the Performance of a Na2FeP2O7//NaTi2(PO4)3 Rechargeable Aqueous Sodium-ion Battery, K. Nakamoto, Y. Kano, A. Kitajou, S. Okada, J. Power Sourses, 327, 327-332 (2016).
  101. Understanding the Structural Evolution and Redox Mechanism of a NaFeO2-NaCoO2 Solid Solution for Sodium-Ion Batteries, Kei Kubota, Takuya Asari, Hiroaki Yoshida, Naoaki Yabuuchi, Hiromasa Shiiba, Masanobu Nakayama, Shinichi Komaba, Advanced Functional Materials, 26, 6047-6059 (2016).
  102. Impact of the Cut-Off Voltage on Cyclability and Passive Interphase of Sn-Polyacrylate Composite Electrodes for Sodium-Ion Batteries, Mika Fukunishi, Naoaki Yabuuchi, Mouad Dahbi, Jin-Young Son, Yitao Cui, Hiroshi Oji, Shinichi Komaba, Journal of Physical Chemistry C, 120, 15017-15026 (2016).
  103. Combination of solid state NMR and DFT calculation to elucidate the state of sodium in hard carbon electrodes, R. Morita, K. Gotoh, M. Fukunishi, K. Kubota, S. Komaba, N. Nishimura, T. Yumura, K. Deguchi, S. Ohki, T. Shimizu H. Ishida, J. Mater. Chem. A, 4, 13183-13193 (2016).
  104. Sodium and Manganese Stoichiometry of P2-Type Na2/3MnO2, S. Kumakura, Y. Tahara, K. Kubota, K. Chihara S. Komaba, Angew. Chem. Int. Ed., 55, 12760-12763 (2016).
  105. Effect of Hexafluorophosphate and Fluoroethylene Carbonate on Electrochemical Performance and the Surface Layer of Hard Carbon for Sodium-Ion Batteries, Mouad Dahbi, Takeshi Nakano, Naoaki Yabuuchi, Shun Fujimura, Kuniko Chihara, Kei Kubota, Jin-Young Son, Yi-Tao Cui, Hiroshi Oji, Shinichi Komaba, ChemElectroChem, 3, 1856-1867 (2016).
  106. A novel K-ion battery: hexacyanoferrate(II)/graphite cell, X. Bie, K. Kubota, T. Hosaka, K. Chihara, S. Komaba, J. Mater. Chem. A, 5, 4325-4330 (2017).
  107. P2- and P3-KxCoO2 as an electrochemical potassium intercalation host, Y. Hironaka, K. Kubota, S. Komaba, Chem. Commun., 53, 3693-3696 (2017).
  108. Experimental and First-Principles DFT Study on the Electrochemical Reactivity of Garnet-Type Solid Electrolytes with Carbon, R. Jalem, Y. Morishita, T. Okajima, H. Takeda, Y. Kondo, M. Nakayama, T. Kasuga, J. Mater. Chem. A, 4, 14371-14379 (2016).
  109. Dissociation and Diffusion of Glyme-Sodium Bis(trifluoromethanesulfonyl)amide Complexes in Hydrofluoroether-Based Electrolytes for Sodium Batteries, Shoshi Terada, Toshihiko Mandai, Soma Suzuki, Seiji Tsuzuki, Katsuya Watanabe, Yutaro Kamei, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, The Journal of Physical Chemistry C, 120, 1353-1365 (2016).
  110. Construction of an Artificial Ferrimagnetic Lattice by Li-Ion Insertion into a Neutral Donor/Acceptor Metal-Organic Framework, K. Taniguchi, K. Narushima, J. Mahin, W. Kosaka, H. Miyasaka, Angewandte Chemie International Edition, 55, 5238-5242 (2016).
  111. Copper Selenide as a New Cathode Material based on Displacement Reaction for Rechargeable Magnesium Batteries, Y. Tashiro, K. Taniguchi, H. Miyasaka, Electrochimica Acta, 210, 655-661 (2016).
  112. In Situ Reversible Ionic Control for Non-Volatile Magnetic Phases in a Donor/Acceptor Metal-Organic Framework, K. Taniguchi, K. Narushima, H. Sagayama, W. Kosaka, N. Shito, H. Miyasaka, Advanced Functional Materials, 27, 1604990 (10 pages) (2017).
  113. Layered NaxCrxTi1-xO2 as Bifunctional Electrode Materials for Rechargeable Sodium Batteries, Yuka Tsuchiya, Kazuki Takanashi, Takuya Nishinobo, Akiko Hokura, Masao Yonemura, Takeshi Matsukawa, Toru Ishigaki, Keisuke Yamanaka, Toshiaki Ohta, Naoaki Yabuuchi, Chemistry of Materials, 28, 7006-7016 (2016).
  114. Thermal Stability of NaxCrO2 for Rechargeable Sodium Batteries; Studies by High-Temperature Synchrotron X-ray Diffraction, Naoaki Yabuuchi, Issei Ikeuchi, Kei Kubota, Shinichi Komaba, ACS Applied Materials & Interfaces, 8, 32292-32299 (2016).
  115. Enhanced Resistance to Oxidative Decomposition of Aqueous Electrolytes for Aqueous Lithium-ion Batteries, Kohei Miyazaki, Toshiki Shimada, Satomi Ito, Yuko Yokoyama, Tomokazu Fukutsuka, Takeshi Abe, Chem. Commun., 52, 4979-4982 (2016).
  116. Stability of Ionic Liquids against Sodium Metal: A Comparative Study of 1-Ethyl-3-methylimidazolium Ionic Liquids with Bis(fluorosulfonyl)amide and Bis(trifluoromethylsulfonyl)amide, Takafumi Hosokawa, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, The Journal of Physical Chemistry C, 120, 9628-9636 (2016).
  117. Charge-discharge performance of Na2/3Fe1/3Mn2/3O2 positive electrode in an ionic liquid electrolyte at 90 °C for sodium secondary batteries, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Electrochimica Acta, 231, 412-416 (2017).
  118. Performance validation of sodium-ion batteries using an ionic liquid electrolyte, Atsushi Fukunaga, Toshiyuki Nohira, Rika Hagiwara, Koma Numata, Eiko Itani, Shoichiro Saka, Koji Nitta, Journal of Applied Electrochemistry, 46, 487-496 (2016).
  119. Electrochemical behavior of Sn-Fe alloy film negative electrodes for a sodium secondary battery using inorganic ionic liquid Na[FSA]-K[FSA], Takayuki Yamamoto, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochimica Acta, 211, 234-244 (2016).
  120. Charge-discharge behavior of Sn-Ni alloy film electrodes in an intermediate temperature ionic liquid for the electrolyte of a sodium secondary battery, Takayuki Yamamoto, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochimica Acta, 193, 275-283 (2016).
  121. Ionic liquid electrolytes with high sodium ion fraction for high-rate and long-life sodium secondary batteries, Chih-Yao Chen, Tomohiro Kiko, Takafumi Hosokawa, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Journal of Power Sources, 332, 51-59 (2016).
  122. A new sodiation-desodiation mechanism of the titania-based negative electrode for sodium-ion batteries, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Physical Chemistry Chemical Physics, 18, 30770-30776 (2016).
  123. Electronic Excitation and Ionization Behavior of N-hydroxypyridine-2(1H)-thione and its Deprotonated Anion in a Polarizable Medium Studied Using Quantum Chemical Computations, R. Fukuda, M. Ehara, Theor. Chem. Acc., 135, 105 (9 pages) (2016).
  124. Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study, J. Meeprasert, S. Namuangruk, B. Boekfa, R.N. Dhital, H. Sakurai, M. Ehara, Organometallics, 35, 1192-1201 (2016).
  125. Electronic Transitions in Confomationally Controlled Peralkylated Hexasilanes, Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl, ChemPhysChem, 19, 3010-3022 (2016).
  126. Probing the Electronic Structures of Con (n = 1-5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations, T. Yang, M. Ehara, Phys. Chem. Chem. Phys., 19, 3679-3687 (2017).
  127. Structures of Bimetallic Copper-Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation, R. Fukuda, N. Takagi, S. Sakaki, M. Ehara, J. Phys. Chem. C, 121, 300-307 (2016).
  128. Computational Studies on Reaction Mechanism and Origins of Selectivities in Ni-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes, T. Yang, M. Ehara, J. Org. Chem., 82, 2150-2159 (2017).
  129. Divide-and-Conquer Hartree-Fock-Bogoliubov Method and Its Application to Conjugated Diradical Systems, M. Kobayashi, T. Taketsugu, Chem. Lett., 45, 1268-1270 (2016).
  130. Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens, K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, T. Ebata, J. Phys. Chem. Lett., 7, 4001-4007 (2016).
  131. Isomerization in Gold Clusters upon O2 Adsorption, M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, T. Taketsugu, J. Phys. Chem. C, 121, 2661-2668 (2017).
  132. Interface Effects in Hydrogen Elimination Reaction from Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface, A. Lyalin, K. Shimizu, T. Taketsugu, J. Phys. Chem. C, 121, 3488-3495 (2017).
  133. Long Range Functionalization of h-BN Monolayer by Carbon Doping, M. Gao, M. Adachi, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 120, 15993-16001 (2016).
  134. A theory of diffusion controlled reactions in polyatomic molecule system, Kento Kasahara, Hirofumi Sato, J. Chem. Phys., 145, 194502 (6 pages) (2016).
  135. Potential energy landscapes of tetragonal pyramid molecules, Yuichiro Yoshida, Hirofumi Sato, John W. R. Morgan, David J. Wales, Chem. Phys. Lett., 664, 5-9 (2016).
  136. Self-consistent van der Waals density functional study of benzene adsorption on Si(100), Y. Hamamoto, I. Hamada, K. Inagaki, Y. Morikawa, Phys. Rev. B, 93, 245440 (9 pages) (2016).
  137. First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross Coupling in Water Solvent: Oxidative Addition Step, T. Hirakawa, Y. Uramoto, D. Mimura, A. Takeda, S. Yanagisawa, T. Ikeda, K. Inagaki, Y. Morikawa, J. Phys. Chem. B, 121, 164-173 (2017).
  138. The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics, Martin Callsen, Keitaro Sodeyama, Zdnek Futera, Yoshitaka Tateyama, Ikutaro Hamada, J. Phys. Chem. B, 121, 180-188 (2016).
  139. Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery, Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces, 9, 286-292 (2016).
  140. Drastic Compensation of the Electronic and Solvation Effects on the ATP Hydrolysis Revealed through a Large-Scale QM/MM Simulations Combined with a Theory of Solutions, Hideaki Takahashi, Satoru Umino, Yuuji Miki, Ryosuke Ishizuka, Akihiro Morita, Makoto Suzuki, Nobuyuki Matubayasi, J. Phys. Chem. B, 121, 2279–2287 (2017).
  141. Experimental and Theoretical Evidence for Bilayer-by-Bilayer Surface Melting of Crystalline Ice, M. Alejandra Sánchez, Tanja Kling, Tatsuya Ishiyama, Marc-Jan van Zadel, Patrick J. Bisson, Markus Mezger, Mara Nikola Jochum, Jenée D. Cyran, Wilbert J. Smit, Huib J. Bakker, Mary Jane Shultz, Akihiro Morita, Davide Donadio, Yuki Nagata, Mischa Bonn, Ellen H. G. Backus, Proc. Natl. Acad. Sci. 114, 227-232 (2017).
  142. Efficient Computation of Difference Vibrational Spectra in Isothermal-Isobaric Ensemble, Tatsuya Joutsuka, Akihiro Morita, J. Phys. Chem. B, 120, 11229-11238 (2016).
  143. Improved Theory of Difference Vibrational Spectroscopy and Application to Water, Tatsuya Joutsuka, Akihiro Morita, J. Chem. Theory Comput., 12, 5026-5036 (2016).
  144. Condensed Phase QM/MM Simulations Utilizing the Exchange Core Functions to Describe Exchange Repulsions at the QM Boundary Region, Satoru Umino, Hideaki Takahashi, Akihiro Morita, J. Chem. Phys., 145, 084107 (11 pages) (2016).
  145. Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy, Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita, J. Phys. Chem. C, 120, 15185-15197 (2016).
  146. Computational Study of Effect of Water Finger on Ion Transport through Water-Oil Interface, Nobuaki Kikkawa, Lingjian Wang, Akihiro Morita, J. Chem. Phys., 145, 014702 (17 pages) (2016).
  147. Bend Vibration of Surface Water Investigated by Heterodyne-Detected Sum Frequency Generation and Theoretical Study: Dominant Role of Quadrupole, Achintya Kundu, Shogo Tanaka, Tatsuya Ishiyama, Mohammed Ahmed, Ken-ichi Inoue, Satoshi Nihonyanagi, Hiromi Sawai, Shoichi Yamaguchi, Akihiro Morita, Tahei Tahara, J. Phys. Chem. Lett., 7, 2597-2601 (2016).
  148. Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy, Ken-ichi Inoue, Tatsuya Ishiyama, Satoshi Nihonyanagi, Shoichi Yamaguchi, Akihiro Morita, Tahei Tahara, J. Phys. Chem. Lett., 7, 1811-1815 (2016).
  149. Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation, Yuya Nakajima, Junji Seino, Hiromi Nakai, J. Chem. Theory Comput., 12, 2181-2190 (2016).
  150. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation, Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai, J. Comput. Chem., 37, 1983-1992 (2016).
  151. Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules, Atsushi Ishikawa, Masahiro Kamata, Hiromi Nakai, Chem. Phys. Lett., 655-656, 103-109 (2016).
  152. Assessment of self-consistent field convergence in spin-dependent relativistic calculations, Masahiko Nakano, Junji Seino, Hiromi Nakai, Chem. Phys. Lett., 657, 65-71 (2016).
  153. Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit, Junji Seino, Hiromi Nakai, J. Comput. Chem., 37, 2304-2315 (2016).
  154. The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies, Yusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, Andés Reyes, Hiromi Nakai, Phys. Chem. Chem. Phys., 18, 27422-27431 (2016).
  155. Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems, Hiromi Nakai, Takeshi Yoshikawa, Yutaro Nonaka, J. Comput. Chem., 38, 7-14 (2017).
  156. Relativistic frozen core potential scheme with relaxation of core electrons, Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai, Chem. Phys. Lett., 663, 97-103 (2016).
  157. Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions, Masaki Okoshi, Yuki Yamada, Shinichi Komaba, Atsuo Yamada, Hiromi Nakai, J. Electrochem. Soc., 164, A54-A60 (2017).
  158. Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, J. Phys, Chem. B, 121, 1362-1371 (2017).
  159. Systematic Investigation of the Thermodynamic Properties of Amine Solvents for CO2 Chemical Absorption Using the Cluster-Continuum Model, Kei Teranishi, Atsushi Ishikawa, Hiroshi Sato, Hiromi Nakai, Bull. Chem. Soc. Jpn., 90, 451-460 (2017).
  160. Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules, Yoshiaki Shoji, Yasuhiro Ikabata, Qi Wang, Daisuke Nemoto, Atushi Sakamoto, Naoki Tanaka, Junji Seino, Hiromi Nakai, Takanori Fukushima, J. Am. Chem. Soc., 139, 2728-2733 (2017).
  161. Relativistic effect on enthalpy of formation for transition-metal complexes, Yuya Nakajima, Junji Seino, Hiromi Nakai, Chem. Phys. Lett., 673, 24-29 (2017).
  162. Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian, Masahiko Nakano, Junji Seino, Hiromi Nakai, Chem. Phys. Lett., 675, 137-144 (2017).
  163. Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level, Hiromi Nakai, Takeshi Yoshikawa, J. Chem. Phys., 146, 124123 (12 pages) (2017).
  164. Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential, A. Ishikawa, H. Nakai, Chem. Phys. Lett., 650, 159-164, (2016).
  165. The absence of a gap state and enhancement of Mars-van Krevelen reaction on oxygen defective Cu/CeO2 surfaces, K. Koizumi, K. Nobusada, M. Boero, Physical Chemistry Chemical Physics, 18, 20708-20712 (2016).
  166. Simple but efficient method for inhibiting sintering and aggregation of catalytic Pt nanoclusters on metal-oxide supports, K. Koizumi, K. Nobusada, M. Boero, Chemistry – A European Journal, 23, 1531-1538 (2017).
  167. An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface, K. Koizumi, K. Nobusada, M. Boero, Physical Chemistry Chemical Physics, 19, 3498-3505 (2017).
  168. Improvements in the Ligand-Exchange Reactivity of Phenylethanethiolate-Protected Au25 Nanocluster by Ag or Cu Incorporation, Y. Niihori, M. Eguro, A. Kato, S. Sharma, B. Kumar, W. Kurashige, K. Nobusada, Y. Negishi, J. Phys. Chem. C, 120, 14301-14309 (2016).
  169. Additive Effect of Fluoroethylene and Difluoroethylene Carbonates for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum Chemical Study, P. Uppula, N. Takenaka, M. Nagaoka, RSC Advances, 6, 65232-65242 (2016).
  170. Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin , M. Takayanagi, S. Ito, K. Matsumoto, M. Nagaoka, The Journal of Physical Chemistry B, 120, 7174-7181 (2016).
  171. An Active Site Opening Mechanism in Ion Pair of (pyridylamide) Hf (IV) Catalyst: An Associative Mechanism, K. Matsumoto, K. S. Sandhya, M. Takayanagi, N. Koga, M. Nagaoka, Organometallics, 35, 4099-4105 (2016).
  172. Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5) 3]–, K. S. Sandhya, N. Koga, M. Nagaoka, Bulletin of the Chemical Society of Japan, 89, 1093-1105 (2016).
  173. Morphology study of DMPC/DHPC mixtures by solution-state 1H, 31P NMR, and NOE measurements, M. Shintani, N. Matubayasi, J. Mol. Liq., 217, 62-69 (2016).
  174. Energetics of nonpolar and polar compounds in cationic, anionic, and nonionic micelles studied by all-atom molecular dynamics simulation combined with a theory of solutions, A. Date, R. Ishizuka, N. Matubayasi, Phys. Chem. Chem. Phys., 18, 13223-13231 (2016).
  175. Origin of nonlinearity in phase solubility: solubilisation by cyclodextrin beyond stoichiometric complexation, T. W. J. Nicol, N. Matubayasi, S. Shimizu, Phys. Chem. Chem. Phys., 18, 15205-15217 (2016).
  176. The origin of cooperative solubilisation by hydrotropes, S. Shimizu, N. Matubayasi, Phys. Chem. Chem. Phys., 18, 25621-25628 (2016).
  177. Drastic Compensation of Electronic and Solvation Effects on ATP Hydrolysis Revealed through Large-Scale QM/MM Simulations Combined with a Theory of Solutions, H. Takahashi, S. Umino, Y. Miki, R. Ishizuka, S. Maeda, A. Morita, M. Suzuki, N. Matubayasi, J. Phys. Chem. B, 121, 2279-2287 (2017).
  178. Computational Mutation Study on the Role of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase, K. Doitomi, T. Kamachi, T. Toraya, K. Yoshizawa, Bull. Chem. Soc. Jpn., 89, 955-964 (2016).
  179. Catalytic transformation of molecular dinitrogen into ammonia and hydrazine by using iron-dinitrogen complexes bearing anionic PNP-pincer ligand, S. Kuriyama, K. Arashiba, K. Nakajima, Y. Matsuo, H. Tanaka, K. Ishii, K. Yoshizawa, Y. Nishibayashi, Nature Commun., 7, 12181 (9 pages) (2016).
  180. Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt-Dinitrogen Complexes Bearing Anionic PNP-Pincer Ligand, S. Kuriyama, K. Arashiba, H. Tanaka, Y. Matsuo, K. Nakajima, K. Yoshizawa, Y. Nishibayashi, Angew. Chem. Int. Ed., 55, 14291-14295 (2016).
  181. Azaferrocene-Based PNP-type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixatio, S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, Y. Nishibayashi, Eur. J. Inorg. Chem., 2016, 4856-4861 (2016).
  182. Redox Potentials of Cobalt Corrinoids with Axial Ligands Correlate with Heterolytic Co-C Bond Dissociation Energies, Y. Morita, K. Oohora, A. Sawada, T. Kamachi, K. Yoshizawa, T. Hayashi, Inorg. Chem., 56, 1950-1955 (2017).
  183. Superior Thermoelasticity and Shape-Memory Nanopores in a Porous Supramolecular Organic Framework, Y.-G. Huang, Y. Shiota, M.-Y. Wu, S.-Q. Su, Z.-S. Yao, S. Kang, S. Kanegawa, G.-L. Li, S.-Q. Wu, T. Kamachi, K. Yoshizawa, M.-C. Hong, Osamu Sato, Nature Commun., 7, 11564 (8 pages) (2016).
  184. First-Principals Calculations of Electron Transport Through Azulene, A. El-Nahas, A. Staykov, K. Yoshizawa, J. Phys. Chem. C, 120, 9043-9052 (2016).
  185. Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, and Cu), M. H. Mahyuddin, A. Staykov, Y. Shiota, K. Yoshizawa, ACS Catal., 6, 8321-8331 (2016).
  186. Electrical Conductance and Diode-Like Behavior of Substituted Azulene, A. El-Nahas, A. Staykov, K. Yoshizawa, J. Phys. Chem. C, 121, 2504-2511 (2017).
  187. Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces, K. Yoshizawa, T. Semoto, S. Hitaoka, C. Higuchi, Y. Shiota, H. Tanaka, Bull. Chem. Soc. Jpn., 90, 500-505 (2017).

2015年度

  1. Visible-Light-Assisted Selective Catalytic Reduction of NO with NH3 over Dye-Modified TiO2 Photocatalysts, Akira Yamamoto, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ChemCatChem, 7, 1818-1825 (2015).
  2. Noble-Metal-Free NOx Storage over Ba-Modified TiO2 Photocatalysts under UV-Light Irradiation at Low Temperatures, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ACS Catal., 5, 2939-2943 (2015).
  3. A Theoretical Approach to La L1-edge XANES Spectra of La Complex Oxides and Their Local Configuration, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Journal of Chemical Physics, 142, 164507 (8 pages) (2015).
  4. Highly Efficient Photocatalytic Conversion of CO2 into Solid CO Using H2O as a Reductant over Ag-Modified ZnGa2O4, Zheng Wang, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, J. Mater. Chem. A, 3, 11313-11319 (2015).
  5. Solvothermal Synthesis of Ca2Nb2O7 Fine Particles and Their High Activity for Photocatalytic Water Splitting into H2 and O2 under UV Light Irradiation, Akitoshi Nakamura, Osamu Tomita, Masanobu Higashi, Saburo Hosokawa, Tsunehiro Tanaka, Ryu Abe, Chem. Lett., 44, 1001-1003 (2015).
  6. Oxygen Storage Capacity of Sr3Fe2O7-δ Having High Structural Stability, Kosuke Beppu, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, J. Mater. Chem. A, 3, 13540-13545 (2015).
  7. Popping of Graphene Oxide: Application in Preparing Metal Nanoparticle Catalysts, Yongjun Gao, Xi Chen, Jiaguang Zhang, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Ding Ma, Ning Yan, Advanced Materials, 27, 4688-4694 (2015).
  8. Effect of Chloride Ion as a Hole Scavenger on the Photocatalytic Conversion of CO2 in an Aqueous Solution over Ni-Al Layered Double Hydroxides, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 17, 17995-18003 (2015).
  9. Surface Ba Species Effective for Photoassisted NOx Storage over Ba-Modified TiO2 Photocatalysts, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 180, 283-290 (2016).
  10. Tuning the Selectivity toward CO Evolution in the Photocatalytic Conversion of CO2 by H2O through the Modification of Ag-loaded Ga2O3 with a ZnGa2O4 Layer, Zheng Wang, Kentaro Teramura, Zeai Huang, Saburo Hosokawa, Yoshihisa Sakata, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 1025-1032 (2016).
  11. Synthesis of Niobium Oxide Nanoparticles with Plate Morphology Utilizing Solvothermal Reaction and Their Performances for Selective Photooxidation, Kazuki Tamai, Saburo Hosokawa, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 182, 469-475 (2016).
  12. Effect of Ti3+ Ions and Conduction Band Electrons on Photocatalytic and Photoelectrochemical Activity of Rutile Titania for Water Oxidation, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 6467-6474 (2016).
  13. Dehydrogenative synthesis of benzimidazoles under mild conditions with supported iridium catalysts, Keisuke Tateyama, Kenji Wada, Hiroki Miura, Saburo Hosokawa, Ryu Abe, Masashi Inoue, Catal. Sci. Technol., 6, 1677-1684 (2016).
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  114. An integral equation theory for solvation effects on the molecular structural fluctuation, Yoshihiro Matsumura, Hirofumi Sato, J. Chem. Phys., 143, 014104 (8 pages) (2015).
  115. Solvent structure of ionic liquid with carbon dioxide, Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki, J. Mol. Liq., 217, 12-16 (2015).
  116. An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect, Hiroshi Nakano, Hirofumi Sato, J. Phys. Chem. B, 120, 1670-1678 (2016).
  117. Self-consistent parametrization of DFT + U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes, Maxim Shishkin, Hirofumi Sato, Phys. Rev. B, 93, 085135 (13 pages) (2016).
  118. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach, Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato, J. Chem. Phys., 143, 014103 (9 pages) (2015).
  119. First-principles study of metal-insulator control by ion adsorption on Ti2C MXene dioxide monolayers, Y. Ando, S. Watanabe, Applied Physics Express, 9, 015001 (4 pages) (2016).
  120. First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Am. Chem. Soc., 137, 10048-10051 (2015).
  121. Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation, Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okuno, J. Electrochem. Soc., 162, A2670-A2678 (2015).
  122. First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface, Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Surf. Sci., 649, 66-71 (2016).
  123. Sodium-Ion Intercalation Mechanism in MXene Nanosheets, Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, ACS Nano, 10, 3334–3341 (2016).
  124. Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Acc. Chem. Res., 49, 554-561 (2016).
  125. Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects, J. Scheers, D. Lidberg, K. Sodeyama, Z. Futera, Y. Tateyama, Phys. Chem. Chem. Phys., 18, 9961-9968 (2016).
  126. Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study, Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama, Phys. Chem. Chem. Phys., 18, 8643-8653 (2016).
  127. Hydrogen Bonding Structure at Zwitterionic Lipid/Water Interface, Tatsuya Ishiyama, Daichi Terada, Akihiro Morita, J. Phys. Chem. Lett., 7, 216-220 (2016).
  128. Liquid/Liquid Interface Layering of 1-Butanol and [bmim]PF6 Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study, Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, Yukio Ouchi, Phys. Chem. Chem. Phys., 17, 24587-24597 (2015).
  129. Construction of Exchange Repulsion in Terms of the Wave Functions at QM/MM Boundary Region, Hideaki Takahashi, Satoru Umino, Akihiro Morita, J. Chem. Phys., 143, 084104 (11 pages) (2015).
  130. Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface, Nobuaki Kikkawa, Lingjian Wang, Akihiro Morita, J. Am. Chem. Soc., 137, 8022-8025 (2015).
  131. Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation, Takashi Ishihara, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 119, 9879-9889 (2015).
  132. Revisiting the extrapolation of correlation energies to complete basis set limit, M. Okoshi, T. Atsumi, H. Nakai, J. Comput. Chem., 36, 1075–1082 (2015).
  133. A divide-and-conquer method with approximate Fermi levels for parallel computations, T. Yoshikawa, H. Nakai, Theor. Chem. Acc., 134, 53 (11 pages) (2015).
  134. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 142, 204110 (13 pages) (2015).
  135. Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents, M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai, ECS Electrochem. Lett., 4, A103-A105 (2015).
  136. Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C…H Interactions and Small Radical Stabilization of Diamondoids, D. Cho, Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai, Bull. Chem. Soc. Jpn., 88, 1636-1641 (2015).
  137. Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system, H. Nakai, A. W. Sakti, Y. Nishimura, J. Phys. Chem. B, 120, 217-221 (2016).
  138. Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations, H. Nakai, Y. Nishimura, T. Kaiho, T. Kubota, H. Sato, Chem. Phys. Lett., 647, 127–131 (2016).
  139. Reducing the cost and preserving the reactivity in noble-metal-based catalysts: Oxidation of CO by Pt and Al-Pt alloy clusters supported on graphene, K. Koizumi, K. Nobusada, M. Boero, Chem. Eur. J, 22, 5181-5188 (2016).
  140. Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold–Copper Alloy Cluste, K. Koizumi, K. Nobusada, M. Boero, J. Phys. Chem. C, 119, 15421–15427 (2015).
  141. Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters, M. Zhou, H. Qian, M. Y. Sfeir, K. Nobusada, R. Jin, Nanoscale, 8, 7163-7171 (2016).
  142. Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in the Au28, Au36, Au44, and Au52 Magic Series, C. Zeng, Y. Chen, K. Iida, K. Nobusada, K. Kirschbaum, K. J. Lambright, R. Jin, J. Am. Chem. Soc., 138, 3950-3953 (2016).
  143. Gold tetrahedra coil up: Kekulé-like and double helical superstructures, C. Zeng, Y. Chen, C. Liu, K. Nobusada, N. L. Rosi, R. Jin, Sci. Adv., 1, e1500425 (6 pages) (2015).
  144. Observation of Body-Centered Cubic Gold Nanocluster, C. Liu, T. Li, G. Li, K. Nobusada, C. Zeng, G. Pang, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 9826-9829 (2015).
  145. A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate, Norio Takenaka, Hirofum Sakai, Yuichi Suzuki, Purushotham Uppula, Masataka Nagaoka, The Journal of Physical Chemistry C, 119, 18046-18055 (2015).
  146. Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution, Norio Takenaka, Yukichi Kitamura, Masataka Nagaoka, The Journal of Physical Chemistry B, 120, 2001-2011 (2016).
  147. An accurate and efficient computation method of the hydration free energy of a large, complex molecule, T. Yoshidome, T. Ekimoto, N. Matubayasi, Y. Harano, M. Kinoshita, M. Ikeguchi, J. Chem. Phys., 142, 175101 (11 pages) (2015).
  148. Correlation analysis for heat denaturation of Trp-cage miniprotein with explicit solvent, F. Kamo, R. Ishizuka, N. Matubayasi, Protein Sci., 25, 56-66 (2016).
  149. Gelation of carrageenan: Effects of sugars and polyols, R. Stenner, N. Matubayasi, S. Shimizu, Food Hydrocolloids, 54, 284-292 (2016).
  150. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory, R. Ishizuka, N. Matubayasi, J. Chem. Theory Comput., 12, 804-811 (2016).
  151. Interaction-component analysis of the hydration and urea effects on cytochrome c, Y. Yamamori, R. Ishizuka, Y. Karino, S. Sakuraba, N. Matubayasi, J. Chem. Phys., 144, 085102 (14 pages) (2016).
  152. Spatial-Decomposition Analysis of Energetics of Ionic Hydration, G. Mogami, M. Suzuki, N. Matubayasi, J. Phys. Chem. B, 120, 1813-1821 (2016).
  153. DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, Cat Communication, 77, 79-82 (2016).
  154. DFT Study of CO Oxidation Catalyzed by Au/TiO2: Activity of Small Clusters, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 129-134 (2015).
  155. Theoretical Investigation on the Au-Anchor Site in Phosphate-Doped Au/Al2O3 Catalysts, Kohei Tada, Hiroaki Koga, Kohei Sakata, Atsushi Oguni, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 380-384 (2015).
  156. Density Functional Theory Study of Active Oxygen at the Perimeter of Au/TiO2 Catalysts, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, J. Phys. Chem. C, 199, 25907-25916 (2015).
  157. Theoretical investigation for isomerization of allylic alcohols over Au6 cluster, Kohei Sakata, Hiroaki Koga, Tamao Ishida, Jun Aimoto, Tokunaga, Makoto Tokunaga, Mitsutaka Okumura, Gold Bulletin, 48, 31-37 (2015).
  158. Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA, Kohei Sakata, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Toru Saito, Mitsutaka Okumura, Chem. Lett., 45, 344-346 (2016).
  159. Nitrogen Fixation Catalyzed by Ferrocene-Substituted Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes: Unique Behavior of Ferrocene Moiety as Redox Active Site, Shogo Kuriyama, Kazuya Arashiba, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Sci., 6, 3940-3951 (2015).
  160. Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production, Takashi Kamachi, Tatsunobu Ogata, Eiichirou Mori, Katsuhiro Iura, Norikazu Okuda, Masaki Nagata, Kazunari Yoshizawa, J. Phys. Chem. C, 119, 8748-8754 (2015).
  161. Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts, Kazuya Arashiba, Eriko Kinoshita, Shogo Kuriyama, Aya Eizawa, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, J. Am. Chem. Soc., 137, 5666-5669 (2015).
  162. Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions, Ryuji Imayoshi, Hiromasa Tanaka, Yuki Matsuo, Masahiro Yuki, Kazunari Nakajima, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Eur. J., 21, 8905-8909 (2015).
  163. cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand, H. Sugimoto, A. Mikami, P. K. Sajith, Y. Shiota, K. Yoshizawa, K. Asano, T. Suzuki, S. Itoh, Inorg. Chem., 54, 7073-7082 (2015).
  164. Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles, Jun Li, Kazunari Yoshizawa, Catal. Today, 248, 142-148 (2015).
  165. Synergetic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, Kohsuke Mori, Hiromasa Tanaka, Masahiro Dojo, Kazunari Yoshizawa, Hiromi Yamashita, Chem. Eur. J., 21, 12085-12092 (2015).
  166. Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex, Tatsuya Suzuki, Hiromasa Tanaka, Yoshihito Shiota, P. K. Sajith, Yasuhiro Arikawa, Kazunari Yoshizawa, Inorg. Chem., 54, 7181-7191 (2015).
  167. Redox-Noninnocent Behavior of Tris(2-Pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation, Hiroaki Kotani, Takumi Sugiyama, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima, J. Am. Chem. Soc., 137, 11222-11225 (2015).
  168. Intraprotein Transmethylation via a CH3–Co(III) Species in Myoglobin Reconstituted with a Cobalt Corrinoid Complex, Yoshitsugu Morita, Koji Oohora, Akiyoshi Sawada, Kazuki Doitomi, Jun Ohbayashi, Takashi Kamachi, Kazunari Yoshizawa, Yoshio Hisaeda, Takashi Hayashi, Dalton Trans., 45, 3277-3284 (2015).
  169. Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin, Yoshitsugu Morita, Koji Oohora, Eiichi Mizohata, Akiyoshi Sawada, Takashi Kamachi, Kazunari Yoshizawa, Tsuyoshi Inoue, Takashi Hayashi, Inorg. Chem., 55, 1287-1295 (2016).
  170. The Chemistry of Benzodisilacyclobutenes and Benzobis(disilacyclobutene)s: New Development of Transition-Metal-Catalyzed Reactions, Stereochemistry and Theoretical Studies, Mitsuo Ishikawa, Akinobu Naka, Kazunari Yoshizawa, Dalton Trans., 45, 3210-3235 (2016).
  171. Low-Mode Comformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis, Takashi Kamachi, Kazunari Yoshizawa, J. Chem. Inf. Mod., 56, 347-353 (2016).
  172. Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine Complex, Tomoya Ishizuka, Atsuko Watanabe, Hiroaki Kotani, Dachao Hong, Kenta Satonaka, Tohru Wada, Yoshihito Shiota, Kazunari Yoshizawa, Kazuaki Ohara, Kentaro Yamaguchi, Satoshi Kato, Shunichi Fukuzumi, Takahiko Kojima, Inorg. Chem., 55, 1154-1164 (2016).
  173. Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations, Shuhei Itoyama, Kazuki Doitomi, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa, Inorg. Chem., 55, 2771-2775 (2016).
  174. An analysis of electro-osmotic flows in a microchannel with undulated surfaces, Yoshida, T. Kinjo, H. Washizu, Computers & Fluids, 124, 237-245 (2016).
  175. First-principles investigation of a phase transition in NaxC6O6 as an organic cathode material for Na-ion batteries: Role of intermolecule bonding of C6O6, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 074703 (7 pages) (2015).
  176. Discharge reaction mechanisms in Na/FeS2 batteries: First-principles calculations, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 124709 (6 pages) (2015).
  177. Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, Electrochim. Acta, 195, 1-8 (2016).
  178. Characterization of AlPO4(110) Surface in Adsorption of Rh dimer and Its Comparison with γ-Al2O3(100) Surface: Theoretical Study, Masafuyu Matsui, Masato Machida, Shigeyoshi Sakaki, J. Phys. Chem. C, 119, 19752-19762 (2015).
  179. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study, N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki, J. Am. Chem. Soc., 137, 8593-8602 (2015).

2014年度

  1. Selective Aerobic Oxidation of Primary Alcohols to Aldehydes over Nb2O5 Photocatalyst with Visible Light, Shinya Furukawa, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 15, 2665-2667 (2014).
  2. Unique Structural Characteristics of Tin Hydroxide Nanoparticles-Embedded Montmorillonite (Sn-Mont) Demonstrating Efficient Acid Catalysis for Various Organic Reactions, Yoichi Masui, Jiacheng Wang, Kentaro Teramura, Toshihiro Kogure, Tsunehiro Tanaka, Makoto Onaka, Micropor. Mesopor. Mater., 198, 129-138 (2014).
  3. Local Structure of Pr, Nd, and Sm Complex Oxides and Their X-ray Absorption Near Edge Structure Spectra, Hiroyuki Asakura, Tetsuya Shishido, Shingo Fuchi, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 118, 20881-20888 (2014).
  4. Gold Nanoparticles Coated with Manganese-Porphyrin that Effectively Shorten the Longitudinal Relaxation Time of Water Molecules Depending on the Particle Size, Yutaka Hitomi, Kazuki Aoki, Ryosuke Miyachi, Junya Ohyama, Masahito Kodera, Tsunehiro Tanaka, Fuminori Sugihara, Chem. Lett., 12, 1901-1903 (2014).
  5. Photocatalytic conversion of CO2 in water over Ag-modified La2Ti2O7, Zheng Wang, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 2014, 241-247 (2015).
  6. Visible-light-assisted selective catalytic reduction of NO with NH3 on porphyrin derivative-modified TiO2 Photocatalyst, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Sci. Technol., 5, 556-561 (2015).
  7. Photocatalytic Conversion of CO2 in an Aqueous Solution Using Various Kinds of Layered Double Hydroxides, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Catal. Today, 251, 140-141 (2015).
  8. Photocatalytic Conversion of CO2 by H2O over an Ag-loaded SrO-modified Ta2O5 Photocatalyst, Kentaro Teramura, Hiroyuki Tatsumi, Wang Zheng, Saburo Hosokawa, Tsunehiro Tanaka, Bull. Chem. Soc. Jpn., 88, 431-437 (2015).
  9. Effects of SO2 on the Performance of Selective Catalytic Reduction of NO with NH3 over a TiO2 Photocatalyst, Akira Yamamoto, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Science and Technology of Advanced Materials, 16, 024901 (2015).
  10. Support Effect on the Size and Catalytic Activity of Thiolated Au25 Nanoclusters as Precatalyst, Jun Fang, Jingguo Li, Bin Zhang, Xun Yuan, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Jianping Xie, Ning Yan, Nanoscale, 7, 6325-6333 (2015).
  11. Noble-Metal-Free NOx Storage over Ba-Modified TiO2 Photocatalysts under UV-Light Irradiation at Low Temperatures, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ACS Catal., 5, 2939-2943 (2015).
  12. Local Structure and L1– and L3-edge X-ray Absorption Near Edge Structure of Late Lanthanide Elements (Ho, Er, Yb) in Their Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 119, 8070-8077 (2015).
  13. Effect of Thermal Ageing on the Structure and Catalytic Activity of Pd/CeO2 Prepared Using Arc Plasma Process, S. Hinokuma, H. Fujii, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Science and Technology, 4, 2990-2996 (2014).
  14. Subnano-particle Ce catalyst prepared by pulsed arc-plasma process, S. Hinokuma, H. Kogami, N. Yamashita, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Communications, 54, 81-85 (2014).
  15. Rhodium Nanoparticle Anchoring on AlPO4 for Efficient Catalyst Sintering Suppression, M. Machida, S. Minami, K. Ikeue, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Chemistry of Materials, 26, 5799-5805 (2014).
  16. Unusual Redox Behavior of Rh Supported on AlPO4 and Its Impact on Three-way Catalysis, M. Machida, S. Minami, H. Yoshida, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Journal of Physical Chemistry C, 119, 373-380 (2015).
  17. Rh/ZrP2O7 as an Efficient Automotive Catalyst for NO Reduction under Slightly Lean Conditions, Y. Nagao, Y. Nakahara, T. Sato, H. Iwakura, S. Takeshita, S. Minami, H. Yoshida, M. Machida, ACS Catalysis, 5, 1986-1994 (2015).
  18. Density Functional Theory Study on Stabilization of Al13 Superatom by PVP, T. Watanabe, K. Koyasu, T. Tsukuda, J. Phys. Chem. C, 119, 10904-10909 (2015).
  19. Preferential Location of Coinage Metal Dopants (M = Ag or Cu) in [Au25-xMx(SC2H4Ph)18]− (x~1) As Determined by Extended X-ray Absorption Fine Structure and Density Functional Theory Calculations, S. Yamazoe, W. Kurashige, K. Nobusada, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 118, 25284-25290 (2014).
  20. Thiolate-mediated Selectivity Control in Aerobic Alcohol Oxidation, T. Yoskamtorn, S. Yamazoe, R. Takahata, J. Nishigaki, A. Thivasasith, J. Limtrakul, T. Tsukuda, ACS Catal., 4, 3696-3700 (2014).
  21. A Face-sharing Bi-icosahedral Model for Al23–, K. Koyasu, T. Tsukuda, Phys. Chem. Chem. Phys., 16, 21717-21720 (2014).
  22. Au25 Clusters Containing Unoxidized Tellurolates in the Ligand Shell, W. Kurashige, S. Yamazoe, M. Yamaguchi, K. Nishido, K. Nobusada, T. Tsukuda, Y. Negishi, J. Phys. Chem. Lett., 5, 2072-2076 (2014).
  23. A Critical Size for Emergence of Nonbulk Electronic and Geometric Structures in Dodecanethiolate-Protected Au Clusters, Y. Negishi, T. Nakazaki, S. Malola, S. Takano, Y. Niihori, W. Kurashige, S. Yamazoe, T. Tsukuda, H. R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, H. Häkkinen, J. Am. Chem. Soc., 137, 1206-1212 (2015).
  24. Surface Plasmon Resonance in Gold Ultrathin Nanorods and Nanowires, R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, J. Am. Chem. Soc., 136, 8489-8491 (2014).
  25. Selective Synthesis of Primary Amines by Reductive Amination of Ketones with Ammonia over Supported Pt catalysts, Yoichi Nakamura, Kenichi Kon, Abeda Sultana Touchy, Ken-ichi Shimizu, Wataru Ueda, ChemCatChem, 7, 921-924 (2015).
  26. Selective N-alkylation of indoles with primary alcohols using a Pt/HBEA catalyst, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Green Chem., 17, 173-177 (2015).
  27. Substrate-Specific Heterogeneous Catalysis of CeO2 by Entropic Effects via Multiple Interactions, Masazumi Tamura, Kyoichi Sawabe, Keiichi Tomishige, Atsushi Satsuma, Ken-ichi Shimizu, ACS Catal, 5, 20−26 (2015).
  28. Synthesis of indoles via dehydrogenative N-heterocyclization by supported platinum catalysts, Sondomoyee Konika Moromi, Abeda Sultana Touchy, S. M. A. Hakim Siddiki, Md. Ayub Ali, Ken-ichi Shimizu, RSC Adv., 5, 1059-1062 (2015).
  29. Acceptorless dehydrogenative synthesis of 2-substituted quinazolines from 2-aminobenzylamine with primary alcohols or aldehydes by heterogeneous Pt catalysts, Chandan Chaudhari, S. M. A. Hakim Siddiki, Masazumi Tamura, Ken-ichi Shimizu, RSC Adv., 4, 53374-53379 (2014).
  30. Versatile and Sustainable Synthesis of Cyclic Imides from Dicarboxylic Acids and Amines by Nb2O5 as a Base-Tolerant Heterogeneous Lewis Acid Catalyst, Md. Ayub Ali, S. M. A. Hakim Siddiki, Kenichi Kon, Junya Hasegawa, Ken-ichi Shimizu, Chem. Eur. J., 20, 14256-14260 (2014).
  31. Hydrodeoxygenation of fatty acids and triglyceride by Pt-loaded Nb2O5 catalysts, Kenichi Kon, Wataru Onodera, Satoru Takakusagi, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3705-3712 (2014).
  32. Acceptorless dehydrogenative coupling of primary alcohols to esters by heterogeneous Pt catalysts, Sondomoyee Konika Moromi, S. M. A. Hakim Siddiki, Md. Ayub Ali, Kenichi Kon, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3631-3635 (2014).
  33. Versatile and sustainable alcoholysis of amides by a reusable CeO2 catalyst, S. M. A. Hakim Siddiki, Abeda Sultana Touchy, Masazumi Tamura, Ken-ichi Shimizu, RSC Adv., 4, 35803-35807 (2014).
  34. Heterogeneous Pt Catalysts for Reductive Amination of Levulinic Acid to Pyrrolidones, Abeda Sultana Touchy, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, ACS Catal., 4, 3045-3050 (2014).
  35. Selective hydrogenation of levulinic acid to valeric acid and valeric biofuels by Pt/HMFI catalyst, Kenichi Kon, Wataru Onodera, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3227-3234 (2014).
  36. Hydrogenation of levulinic acid to γ-valerolactone by Ni and MoOx co-loaded carbon catalysts, Ken-ichi Shimizu, Shota Kanno, Kenichi Kon, Green Chem., 16, 3899-3903 (2014).
  37. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study, Pussana Hirunsit, Ken-ichi Shimizu, Ryoichi Fukuda, Supawadee Namuangruk, Yoshitada Morikawa, Masahiro Ehara, J. Phys. Chem. C, 118, 7996−8006 (2014).
  38. Direct synthesis of quinazolinones by acceptorless dehydrogenative coupling of o-aminobenzamide and alcohols by heterogeneous Pt catalysts, S. M. A. Hakim Siddiki, Kenichi Kon, Abeda Sultana Touchy, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 1716-1719 (2014).
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  136. Na2MnSiO4 as a positive electrode material for sodium secondary batteries using an ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki　Nohira,　Rika Hagiwara, Electrochemistry Communications, 45, 63-66 (2014).
  137. Full utilization of superior charge-discharge characteristics of Na1.56Fe1.22P2O7 positive electrode by using ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Journal of Electrochemical Society, 162, A176-A180 (2015).
  138. Charge-discharge performance of an ionic liquid-based sodium secondary battery in a wide temperature range, Changsheng Ding, Toshiyuki Nohira, Atsushi Fukunaga, Rika Hagiwara, Electrochemistry, 83, 91-94 (2015).
  139. Thermal and Transport Properties of Na[N(SO2F)2]−[N-Methyl-N-propylpyrrolidinium][N(SO2F)2] Ionic Liquids for Na Secondary Batteries, Kazuhiko Matsumoto, Yu Okamoto, Toshiyuki Nohira, Rika Hagiwara, Journal of Physical Chemistry C, 119, 7648-7655 (2015).
  140. Efficiency of Perturbation-Selection and Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules, R. Fukuda, M. Ehara, J. Comput. Chem., 35, 2163-2176 (2014).
  141. C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations, B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara, J. Phys. Chem. C, 118, 22188-22196 (2014).
  142. An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices, R. Fukuda, M. Ehara, J. Chem. Phys., 141, 154104 (11 pages) (2014).
  143. Benchmark Study on the Triplet Excited State Geometries and Phosphorescence of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI, D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara, J. Chem. Theory Comp., 10, 3969-3979 (2014).
  144. Halogen Exchange by Reaction of CpRu(PPh3)2Cl with MeC(O)X (X=Br, I) and Its Mechanistic Study, H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara, J. Organometallic Chem., 769, 34-37 (2014).
  145. Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3–, N. Bauman, J. A. Hansen, M. Ehara, P. Piecuch, J. Chem. Phys., 141, 101102 (5 pages) (2014).
  146. Rydberg and π-π*Transitions in Film Surfaces of Various Kinds of Nylons Studied by Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations: Peak Shifts in the Spectra and Their Relation to Nylon Structure and Hydrogen Bondings, Y. Morisawa, M. Yasugana, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki, J. Phys. Chem. B, 118, 11855-11861 (2014).
  147. Experimental and Theoretical Study on the Excited-State Dynamics of ortho-, meta-, and para-Methoxy Methylcinnamate, Y. Miyazaki, K. Yamamoto, J. Aoki, T. Ikeda, Y. Inokuchi, M. Ehara, T. Ebata, J. Chem. Phys., 141, 244313 (12 pages) (2014).
  148. Proton-Induced Generation of Remote N-Heterocyclic Carbene-Ru Complexes, T. Fukushima, R. Fukuda, K. Kobayashi, G. F. Caramori, G. Frenking, M. Ehara, K. Tanaka, Chem. Eur. J., 21, 106-110 (2015).
  149. Adsorption and catalytic activation of the molecular oxygen on the metal supported h-BN, A. Lyalin, A. Nakayama, K. Uosaki, T. Taketsugu, Topics in Catalysis, 57, 1032-1041 (2014).
  150. Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold, M. Gao, A. Lyalin, S. Maeda, T. Taketsugu, J. Chem. Theory Comp., 10, 1623-1630 (2014).
  151. Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – theoretical suggestion and experimental proof, K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, T. Taketsugu, J. Am. Chem. Soc., 136, 6542-6545 (2014).
  152. Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect, Takuya Wada, Hiroshi Nakano, Hirofumi Sato, J. Chem. Theory Comput., 10, 4535-4547 (2014).
  153. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions, Kento Kasahara, Hirofumi Sato, J. Chem. Phys., 140, 244110 (7 pages) (2014).
  154. Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces, F. Muttaqien, Y. Hamamoto, K. Inagaki, Y. Morikawa, J. Chem. Phys., 141, 034702 (6 pages) (2014).
  155. Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4, S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, Y. Morikawa, Catal. Lett., 144, 736-743 (2014).
  156. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study, P. Hirunsit, K.-i. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara, J. Phys. Chem. C, 118, 7996-8006 (2014).
  157. Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries, Y. Yamada, K. Furukawa, K. Sodeyama, K. Kikuchi, M. Yaegashi, Y. Tateyama, A. Yamada, J. Am. Chem. Soc., 136, 5039-5046 (2014).
  158. Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte, Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama, J. Phys. Chem. C, 118, 14091-14097 (2014).
  159. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface, Y. Tateyama, M. Sumita, Y. Ootani, K. Aikawa, R. Jono, L. Han, K. Sodeyama, J. Phys. Chem. C, 118, 16863-16871 (2014).
  160. Arylpyrrole oligomers as tunable anion receptors, W. Van Rossom, T. G. Terentyeva, K. Sodeyama, Y. Matsushita, Y. Tateyama, K. Ariga, J. P. Hill, Org. Biomol. Chem., 12, 5492-5499 (2014).
  161. Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery, J. Haruyama, K. Sodeyama, L. Han, K. Takada, Y. Tateyama, Chem. Mater., 26, 4248-4255 (2014).
  162. A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution, Z. Futera, K. Sodeyama, J. Burda, Y. Einaga, Y. Tateyama, Phys. Chem. Chem. Phys., 16, 19530-19539 (2014).
  163. Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells, J. Haruyama, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. Lett., 5, 2903-2909 (2014).
  164. Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2(101) Surface: A Density Functional Theory Investigation, Y. Ootani, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015).
  165. Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface, Tatsuya Ishiyama, Akihiro Morita, Tahei Tahara, J. Chem. Phys., 142, 212407 (13 pages) (2015).
  166. Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation, Hideaki Takahashi, Daiki Suzuoka, Akihiro Morita, J. Chem. Theory Comput., 11, 1181-1194 (2015).
  167. Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH- Detected by SFG Spectroscopy, Takako Imamura, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 118, 29017-29027 (2014).
  168. A Direct Evidence of Vibrationally Delocalized Response at Ice Surface, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 141, 18C503 (4 pages) (2014).
  169. Theory and Efficient Computation of Differential Vibrational Spectra, Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
  170. Computation of the Free Energy due to Electron Density Fluctuation of a Solute in Solution: A QM/MM Method with Perturbation Approach Combined with a Theory of Solutions, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, J. Chem. Phys., 140, 134111 (12 pages) (2014).
  171. Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces, Tatsuya Ishiyama, Takako Imamura, Akihiro Morita, Chem. Rev., 114, 8447-8470 (2014).
  172. Theoretical study on excess-electron transfer in DNA based on the Marcus theory, Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Ishikawa, H. Nakai, J. Comput. Chem. Jpn., 13, 242-249 (2014).
  173. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model, H. Nakai, A. Ishikawa, J. Chem. Phys., 141, 174106 (9 pages) (2014).
  174. Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wave function, M. Okoshi, H. Nakai, J. Comput. Chem., 35, 1473-1480 (2014).
  175. Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets, M. Hayami, J. Seino, H. Nakai, J. Comput. Chem., 35, 1517-1527 (2014).
  176. Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units, T. Yoshikawa, H. Nakai, J. Comput. Chem., 36, 164-170 (2015).
  177. Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations, Y. Imamura, K. Suzuki, T. Iizuka, H. Nakai, Chem. Phys. Lett., 618, 30-36 (2015).
  178. Local response dispersion method in periodic systems: Implementation and assessment, Y. Ikabata, Y. Tsukamoto, Y. Imamura, H. Nakai, J. Comput. Chem., 36, 303-311 (2015).
  179. Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals, D. Cho, K. C. Ko, Y. Ikabata, K. Wakayama, T. Yoshikawa, H. Nakai, J. Y. Lee, J. Chem. Phys., 142, 024318 (7 pages) (2015).
  180. Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules, A. Ishikawa, H. Nakai, Chem. Phys. Letters, 624, 6-11 (2015).
  181. Structure Determination of Au18(SR)14, A. Das, C. Liu, H. Y. Byun, K. Nobusada, S. Zhao, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 3140-3144 (2015).
  182. Crystal structure and electronic properties of a thiolate-protected Au24 nanocluster, A. Das, T. Li, G. Li, K. Nobusada, C. Zeng, N. L. Rosi, R. Jin, Nanoscale, 6, 6458-6462 (2014).
  183. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water, Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka, J. Chem. Theory Comp., 10, 3369-3379 (2014).
  184. Comparative Study on the Properties of Hydration Water of Na- and K-Halide Ions by Raman OH/OD-stretching Spectroscopy and Dielectric Relaxation Data, Y. Okazaki, T. Taniuchi, G. Mogami, N. Matubayasi, M. Suzuki, J. Phys. Chem. A, 118, 2922-2930 (2014).
  185. Preferential Solvation: Dividing Surface vs Excess Numbers, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 3922-3930 (2014).
  186. ERmod: Fast and Versatile Computation Software for Solvation Free Energy with Approximate Theory of Solutions, S. Sakuraba, N. Matubayasi, J. Comput. Chem., 35, 1592-1608 (2014).
  187. Spatial-decomposition analysis of electrical conductivity in concentrated electrolyte solution, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 044126 (9 pages) (2014).
  188. Hydrotropy: Monomer-Micelle Equilibrium and Minimum Hydrotrope Concentration, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 10515-10524 (2014).
  189. Gelation: The Role of Sugars and Polyols on Gelatin and Agarose, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 13210-13216 (2014).
  190. Spatial-decomposition analysis of electrical conductivity in ionic liquid, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 244507 (11 pages) (2014).
  191. Finite-Size Effect on the Charging Free Energy of Protein in Explicit Solvent, T. Ekimoto, N. Matubayasi, M. Ikeguchi, J. Chem. Theory Comput., 11, 215-223 (2015).
  192. Energetic Contributions from the Cation and Anion to the Stability of Carbon Dioxide Dissolved in Imidazolium-Based Ionic Liquids, R. Ishizuka, N. Matubayasi, K.-M. Tu, Y. Umebayashi, J. Phys. Chem. B, 119, 1579-1587 (2015).
  193. Effect of diffuseness of micelle boundary on the solute distribution upon solubilization, T. Mizuguchi, R. Ishizuka, N. Matubayasi, Chem. Phys. Lett., 624, 19-23 (2015).
  194. Effect of Rotational Couplings on Vibrational Spectrum Line Shape of the Bending Mode in Low-Density Supercritical Water: Density and Hydrogen Isotopes Dependencies, K. Yoshida, N. Matubayasi, Y. Uosaki, M. Nakahara, J. Solution Chem., 43, 1499-1508 (2014).
  195. DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zone, H. Koga, K. Tada, M. Okumura, Chem. Phys. Lett., 610, 76-81 (2014).
  196. Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes, S. Hayashi, K. Tada, K. Sakata, H. Koga, S. Yamanaka, T. Kawakami, Y. Kitagawa, M. Okumura, Chem. Lett., 43, 880-882 (2014).
  197. Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study, Sajith P. K., Y. Shiota, K. Yoshizawa, ACS Catal., 4, 2075-2085 (2014).
  198. Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme, K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, K. Yoshizawa, Bull. Chem. Soc. Jpn., 87, 950-959 (2014).
  199. Catalytic Formation of Ammonia from Molecular Dinitrogen by use of Dinitrogen-Bridged Molybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand, S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, Y. Nishibayashi, J. Am. Chem. Soc., 136, 9719-9731 (2014).
  200. Cleavage and Formation of Molecular Dinitrogen in a Single System Assisted by Molybudenum Complexes Bearing Ferrocenyldiphosphine, T. Miyazaki, H. Tanaka, Y. Tanabe, M. Yuki, K. Nakajima, K. Yoshizawa, Y. Nishibayashi, Angew. Chem. Int. Ed., 53, 11488-11492 (2014).
  201. Binding of Scandium Ions to Metalloporphyrin-Flavin Complexes for Long-Lived Charge Separation, T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, Chem. Eur. J., 20, 15518-15532 (2014).
  202. Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex, Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato, Nature Chem., 6, 1079-1083 (2014).
  203. A QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations, S. Hitaoka, H. Chuman, K. Yoshizawa, Org. Biomol. Chem., 13, 793-806 (2015).
  204. Photoswitching of Conductance through Salicylidene Methylamine, A. Staykov, M. Watanabe, T. Ishihara, K. Yoshizawa, J. Phys. Chem. C, 118, 27539-27548 (2014).
  205. A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States, S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima, Inorg. Chem., 53, 12677-12679 (2014).
  206. Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks, Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, W. Ueda, J. Mater. Chem. A, 3, 746-755 (2015).
  207. A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage, S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, Hayami, M. Mito, T. Nakamura, M. L. Baker, H. Nojiri, K. Yoshizawa, C. Duan, O. Satom, Nature Commun., 6, 5955 (6 pages) (2015).
  208. Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A Mechanistic Insight into Hydrogen-Atom Transfer Reactions, H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima, Chem. Sci., 6, 945-955 (2015).
  209. Controlling the Redox Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination Spher, H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima, Dalton Trans., 44, 3151-3158 (2015).
  210. Mechanistic Study of Methanol Oxidation by RuIV-Oxo Complexes, Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa, J. Porphyrins Phthalocyanines, 19, 417-426 (2015).
  211. Generic mechanical transport coefficients of a confined electrolyte solution, H. Yoshida, H. Mizuno, T. Kinjo, H. Washizu, J. L. Barrat, Phys. Rev. E, 90, 052113 (5 pages) (2014).
  212. Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation, H. Yoshida T. Kobayashi, H. Hayashi, T. Kinjo, H. Washizu, K. Fukuzawa, Phys. Rev. E, 90, 013303 (10 pages) (2014).
  213. Molecular Dynamic Simulation of the Electrokinetic Flows of an Aqueous Electrolyte Solution in Nanochannels, H. Yoshida, T. Kinjo, H. Washizu, H. Mizuno, J. L. Barrat, J. Chem. Phys., 140, 214701 (12 pages) (2014).
  214. First-principles study of fast Na diffusion in Na3P, Xue-fang Yu, Giacomo Giorgi, Hiroshi Ushiyama, Koichi Yamashita, Chemical Physics Letters, 612, 129-133 (2014).
  215. Comparative study of Na/Li intercalation and diffusion mechanism in black phosphorus from first-principles simulation, Xue-fang Yu, Hiroshi Ushiyama, Koichi Yamashita, Chem. Lett., 43, 1940-1942 (2014).
  216. First-Principles Study on Structural and Electronic Properties of α-S and Na-S Crystals, Hiroyoshi Momida, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 83, 124713 (8 pages) (2014).

2013年度

  1. Characterization of Thermally Stable Brønsted Acid Sites on Alumina-Supported Niobium Oxide Calcination at High Temperature, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 14, 2560-2569 (2013).
  2. Vibronically Induced Activation Mechanism in Photocatalysis of Highly Dispersed Vanadium Oxide Supported on Silica, V2O5/SiO2: Evidence in Phosphorescence Spectra, Tohru Sato, Naoya Iwahara, Kazuyoshi Tanaka, Tsunehiro Tanaka, Chem. Phys. Lett., 584, 63-66 (2013).
  3. Effect of a Crystalline Phase of TiO2 Photocatalysts on the Photodeposition of Rh Metal Nanoparticles, Akira Yamamoto, Junya Ohyama, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Today, 232, 165-170 (2014).
  4. Acid Property of Nb2O5/Al2O3 Prepared by Impregnation Method By Using Niobium Oxalate Solution: Effect of pH on the Structure and Acid Property, Catalysis Today, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 226, 97-102 (2014).
  5. Effect of Reduction Method on the Activity of Pt-Sn/SiO2 for Dehydrogenation of Propane, Lidan Deng, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 232, 33-39 (2014).
  6. Characterization of Cu Nanoparticles on TiO2 Photocatalysts Fabricated by Electroless Plating Method, Zheng Wang, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Top. Catal., 57, 975-983 (2014).
  7. Ultrathin Rhodium Nanosheets, Haohong Duan, Ning Yan, Rong Yu, Chun-Ran Chang, Gang Zhou, Jie Zhang, Han-Shi Hu, Hongpan Rong, Junjie Mao, Zhiqiang Niu, Yuen Wu, Shuo Zhang, Liwei Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Paul Joseph Dyson, Jun Li, Yadong Li, Nature Commun., 5, 3093-3100 (2014).
  8. Effect of High-Temperature Calcination on the Generation of Brønsted Acid Sites on WO3/Al2O3, Tomoyuki Kitano, Tomohiro Hayashi, Toshio Uesaka, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemCatChem, 6, 2011-2020 (2014).
  9. A Series of NiM (M = Ru, Rh, and Pd) Bimetallic Catalysts for Effective Lignin Hydrogenolysis in Water, Jiaguang Zhang, Jason Teo, Xi Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Ning Yan, ACS Catal., 4, 1574-1583 (2014).
  10. Photoactivation of Molecular Oxygen by an Iron(III) Porphyrin with Mg-Al Layered Double Hydroxide for Aerobic Epoxidation of Cyclohexene, Kentaro Teramura, Hideo Tsuneoka, Kentaro Ogura, Takashi Sugimoto, Tetsuya Shishido, Tsunehiro Tanaka, ChemCatChem, 6, 2276-2014 (2014).
  11. Local Structure and La L1, and L3-edge XANES Spectra of Lanthanum Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Inorg. Chem., 53, 6048-6053 (2014).
  12. A Doping Technique Suppressing Undesirable H2 Evolution Derived from Overall Water Splitting in Highly Selective Photocatalytic Conversion of CO2 in and by Water, Kentaro Teramura, Zheng Wang, Saburo Hosokawa, Yoshihisa Sakata, Tsunehiro Tanaka, Chemistry –A European Journal, 20, 9906-9909 (2014).
  13. Catalytic Properties of Mn-Modified YbFeO3: Noble-metal-free Combustion Catalysts, S. Hosokawa, Y. Masuda, T. Nishimura, K. Wada, R. Abe, M. Inoue, Chem. Lett., 6, 874-876 (2014).
  14. Nanometric Colloidal Sols of CeO2-ZrO2 Solid Solution As Catalyst Modifiers. I. Preparation and Structure, K.Tanimoto, H. Kato, M. Hidaka, S. Hinokuma, K. Ikeue, M. Machida, Bulletin of the Chemical Society of Japan, 86, 1210-1215 (2013).
  15. Selective Hydrogenation of Nitroaromatics by Colloidal Iridium Nanoparticles, M. J. Sharif, P. Maity, S. Yamazoe, T. Tsukuda, Chem. Lett., 42, 1023-1025 (2013).
  16. Binding Motif of Terminal Alkynes on Gold Clusters, P. Maity, S. Takano, S. Yamazoe, T. Wakabayashi, T. Tsukuda, J. Am. Chem. Soc.,135, 9450-9457 (2013).
  17. A Twisted Bi-icosahedral Au25 Cluster Enclosed by Bulky Arenethiolates, J. Nishigaki, S. Yamazoe, S. Kohara, A. Fujiwara, W. Kurashige, Y. Negishi, T. Tsukuda, Chem. Commun., 50, 839-841 (2014).
  18. Formation of a Pd@Au12 Superatomic Core in Au24Pd1(SC12H25) 18 Probed by 197Au Mössbauer and Pd K-edge EXAFS Spectroscopy, Y. Neghishi, W. Kurashige, Y. Kobayashi, S. Yamazoe, N. Kojima, M. Seto, T. Tsukuda, J. Phys. Chem. Lett., 4, 3579-3584 (2013).
  19. Selenolate-protected Au38 Nanoclusters: Isolation and Structural Characterization, W. Kurashige, S. Yamazoe, K. Kanehira, T. Tsukuda, Y. Negishi, J. Phys. Chem. Lett., 4, 3181-3185 (2013).
  20. Hydrogen-induced Structural Transformation of AuCu Nanoalloys Probed by Synchrotron X-ray Diffraction Techniques, M. Yamauchi, K. Okubo, T. Tsukuda, K. Kato, M. Takata, S. Takeda, Nanoscale, 6, 4067-4071 (2014).
  21. C-3 alkylation of oxindoles with alcohols by Pt/CeO2 catalyst in additive-free conditions, Chandan Chaudhari, S. M. A. Hakim Siddiki, Kenichi Kon, Atsuko Tomita, Yutaka Tai, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 1064-1069 (2014).
  22. Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom, Takashi Kamachi, Ken-ichi Shimizu, Daisuke Yoshihiro, Kazunobu Igawa, Katsuhiko Tomooka, Kazunari Yoshizawa, J. Phys. Chem. C, 117, 22967-22973 (2013).
  23. Alkylation of 2-methylquinoline with alcohols under additive-free conditions by Al2O3-supported Pt catalys, Chandan Chaudhari, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Tetrahedron Letters, 54, 6490-6493 (2013).
  24. General and selective C-3 alkylation of indoles with primary alcohols by reusable Pt nanocluster catalyst, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Chem. Eur. J., 19, 14416-14419 (2013).
  25. Self-coupling of secondary alcohols by Ni/CeO2 catalyst, Katsuya Shimura, Kenichi Kon, S.M.A. Hakim Siddiki, Ken-ichi Shimizu, Appl. Catal. A, 462-463, 137-142 (2013).
  26. CeO2 as a versatile and reusable catalyst for transesterification of esters with alcohols under solvent-free conditions, Masazumi Tamura, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Green Chem., 15, 1641-1646 (2013).
  27. CeO2-catalyzed nitrile hydration to amide: reaction mechanism and active sites, Masazumi Tamura, Atsushi Satsuma, Ken-ichi Shimizu, Catal. Sci. Technol., 3, 1386-1393 (2013).
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  133. Computational Analysis of the Quadrupole Contribution in the Second-Harmonic Generation Spectroscopy for the Water/Vapor Interface, Kazuya Shiratori, Shoichi Yamaguchi, Tahei Tahara, Akihiro Morita, J. Chem. Phys., 138, 064704 (8 pages) (2013).
  134. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution, M. Nagaoka, Y. Suzuki, T. Okamoto, N. Takenaka, Chem. Phys. Lett., 583, 80-86 (2013).
  135. Polarizable Dissipative Particle Dynamics Simulation of Electrolyte Solutions, T. Kinjo, H. Yoshida, H. Washizu, JPS Conf. Proc. 1, 016017 (2014).
  136. Structure of polyelectrolyte brushes studied by coarse grain simulations, H. Washizu, T. Kinjo, H. Yoshida, Friction, 2, 73-81 (2014).
  137. Transmission-Reflection Coefficient in the Lattice Boltzmann Method, H. Yoshida, H. Hayashi, J. Stat. Phys., 155, 277-299 (2013).
  138. Macroscopic no-slip boundary condition confirmed in full atomistic simulation of oil film, H. Washizu, S. Hyodo, T. Ohmori, N. Nishino, A. Suzuki, Tribology Online, 9, 45-50 (2014).
  139. Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4, S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, Y. Morikawa, Catal. Lett., 144, 736-743 (2014).
  140. Study of the lithium/nickel ions exchange in the layered LiNi0.42Mn0.42Co0.16O2 cathode material for lithium ion batteries: experimental and first-principles calculations, H. Yu, Y. Qian, M. Otani, D. Tang, S. Guo, Y. Zhue and H. Zhou, Energy Environ. Sci. 7, 1068 (2014).
  141. Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery, K. Ushirogata, K. Sodeyama, Y. Okuno, Y. Tateyama, J. Am. Chem. Soc., 135, 11967-11974 (2013).
  142. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators, M. Ochi, K. Sodeyama, S. Tsuneyuki, J. Chem. Phys., 140, 074112 (2014).

2012年度

  1. Effects of Reaction Temperature on the Photocatalytic Activity of Photo-SCR of NO with NH3 over a TiO2 Photocatalyst, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Sci. Technol., 3, 1771-1775 (2013).
  2. Heterogeneous Ni catalyst for Direct Synthesis of Primary Amines from Alcohols and Ammonia, Ken-ichi Shimizu, Kenichi Kon, Wataru Onodera, Hiroshi Yamazaki, Junko N. Kondo, ACS Catal., 3, 112−117 (2013).
  3. Acceptor-free dehydrogenation of secondary alcohols by heterogeneous cooperative catalysis between Ni nanoparticles and acid–base sites of alumina supports, Ken-ichi Shimizu, Kenichi Kon, Katsuya Shimura, Siddiki S.M.A. Hakim, J. Catal., 300, 242–250 (2013).
  4. Heterogeneous cobalt catalyst for accepterless dehydrogenation of alcohols, Ken-ichi Shimizu, Kenichi Kon, Mayumi Seto, Katsuya Shimura, Hiroshi Yamazaki, Junko N. Kondo, Green Chem., 15, 418–424 (2013).
  5. Size- and Support-dependent Pt Nanocluster Catalysis for Oxidant-free Dehydrogenation of Alcohols, Kenichi Kon, S.M.A. Hakim Siddiki, Ken-ichi Shimizu, J. Catal., 304, 63-71 (2013).
  6. Heterogeneous Ni Catalysts for N-Alkylation of Amines with Alcohols, Ken-ichi Shimizu, Naomichi Imaiida, Kenichi Kon, S.M.A. Hakim Siddiki, Atsushi Satsuma, ACS Catal. 3, 998–1005 (2013).
  7. What Are the Active Species in the Photoinduced H2 Production with Terpyridyl Pt(II) Complexes: An Investigation by in Situ XAFS, Martin Martis, Kohsuke Mori, Kazuo Kato, Gopinathan Sankar, Hiromi Yamashita, ChemPhysChem, 14, 1122–1125 (2013).
  8. Pd and Pd-Ag Nanoparticles within a Macroreticular Basic Resin: An Efficient Catalyst for Hydrogen Production from Formic Acid Decomposition, Kohsuke Mori, Masahiro Dojo, Hiromi Yamashita, ACS Catalysis, 3, 1114–1119 (2013).
  9. Activity Controlling Factors for Low-Temperature Oxidation of CO over Supported Pd Catalysts, Atsushi Satsuma, Kaoru Osaki, Masatoshi Yanagihara, Junya Ohyama, Kenichi Shimizu, Appl. Catal. B: Environ., 132-133, 511-518 (2013).
  10. Sodium iron pyrophosphate: A novel 3.0 V iron-based cathode for sodium-ion batteries, Prabeer Barpanda, Tian Ye, Shin-ichi Nishimura, Sai-Cheong Chung, Yuki Yamada, Masashi Okubo, Haoshen Zhou, Atsuo Yamada, Electrochem. Commun., 24, 116-119 (2012).
  11. Magnetic Structure and Properties of the Na2CoP2O7 Pyrophosphate Cathode for Sodium-Ion Batteries: A Supersuperexchange-Driven Non-Collinear Antiferromagnet, Prabeer Barpanda, Maxim Avdeev, Chris D. Ling, Jiechen Lu, Atsuo Yamada, Inorg. Chem., 52, 395-401 (2013).
  12. A layer-structured Na2CoP2O7 pyrophosphate cathode for sodium-ion batteries, Prabeer Barpanda, Jiechen Lu, Tian Ye, Masataka Kajiyama, Sai-Cheong Chung, Naoaki Yabuuchi, Shinichi Komaba, Atsuo Yamada, RSC Advances, 3, 3857-3860 (2013).
  13. A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries, Prabeer Barpanda, Tian Ye, Maxim Avdeev, Sai-Cheong Chung, Atsuo Yamada, J. Mater. Chem. A, 1, 4194-4197 (2013).
  14. High-Throughput Solution Combustion Synthesis of High-Capacity LiFeBO3 Cathode, Prabeer Barpanda, Yasunobu Yamashita, Yuki Yamada, Atsuo Yamada, J. Electrochem. Soc., 160, A3095-A3099 (2013).
  15. Neutron Diffraction Study of the Li-Ion Battery Cathode Li2FeP2O7, Prabeer Barpanda, Gwenaelle Rousse, Tian Ye, Chris D. Ling, Zakiah Mohamed, Yannick Klein, Atsuo Yamada, Inorg. Chem., 52, 3334-3341 (2013).
  16. Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations, Jared A. Hansen, Masahiro Ehara, Piotr Piecuch, J. Phys. Chem. A 117, 10416-10427 (2013).
  17. Facile Halogen Exchange Method between Au(Cl)(L) and MeC(O)X (L = PPh3 and IPr; X = Br and I) via s-Bond Metathesis Supported by DFT Calculation, Atsushi Sanagawa, Hitoshi Kuniyasu, Takanori Iwasaki, Nobuaki Kambe, Karan Bobuatong, Masahiro Ehara, Chem. Lett. 42, 831-832 (2013).
  18. Surface Oxygen Atom as Cooperative Ligand in Pd Nanoparticles Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies, Ken-ichi Shimizu, Takahiro Kubo, Atsushi Satsuma. Takashi Kamachi, Kazunari Yoshizawa, ACS Catalysis, 2, 2467-2474 (2012).
  19. Nuclear magnetic resonance study on rotational dynamics of water and benzene in a series of ionic liquids: Anion and cation effects, Hiroshi Kimura, Yoshiro Yasaka, Masaru Nakahara, Nobuyuki Matubayasi, J. Chem. Phys., 137, 194503 (10 pages) (2012).
  20. Density effect on infrared spectrum for supercritical water in the low- and medium-density region studied by molecular dynamics simulation, Ken Yoshida, Nobuyuki Matubayasi, Yasuhiro Uosaki, Masaru Nakahara, J. Chem. Phys., 137, 194506 (10 pages) (2012).
  21. Interaction-component analysis of the urea effect on amino acid analogs, Yasuhito Karino, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 15, 4377–4391 (2013).
  22. Solvent Effect on Pathways and Mechanisms for D-Fructose Conversion to 5-Hydroxymethyl-2-furaldehyde: In Situ 13C NMR Study, Hiroshi Kimura, Masaru Nakahara, Nobuyuki Matubayasi, J. Phys. Chem. A 117, 2102−2113 (2013).
  23. Effect of heavy hydrogen isotopes on the vibrational line shape for supercritical water through rotational couplings, Ken Yoshida, Nobuyuki Matubayasi, Yasuhiro Uosaki, Masaru Nakahara, J. Chem. Phys., 138, 134508 (12 pages) (2013).
  24. First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces, Zhi-xue Tian, Akifumi Uozumi, Ikutaro Hamada, Susumu Yanagisawa, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa, Nanoscale Research Letters, 8, 203 (7 pages) (2013).
  25. First-Principles Study of X-ray Absorption Spectra of FeS2, Tamio Oguchi, Hiroyoshi Momida, J. Phys. Soc. Jpn., 82, 065004 (2 pages) (2012).
  26. Calculation of arrangement of oxygen ions and vacancies in double perovskite GdBaCo2O5+d by first-principles DFT with Monte Carlo simulations, Hiromasa Shiiba, Masanobu Nakayama, Toshihiro Kasuga, Robin W. Grimesd, John A. Kilnerd, Phys. Chem. Chem. Phys., 15, 10494–10499 (2013).