原著論文

[成果ハイライト] [原著論文] [総説・解説・著書] [特許出願]

原著論文

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).
  17. Dynamic Behavior of Rh Species in Rh/Al2O3 Model Catalyst during Three-Way Catalytic Reaction: An Operando X-ray Absorption Spectroscopy Study, Hiroyuki Asakura, Saburo Hosokawa, Toshiaki Ina, Kazuo Kato, Kiyofumi Nitta, Kei Uera, Tomoya Uruga, Hiroki Miura, Tetsuya Shishido, Junya Ohyama, Atsushi Satsuma, Katsutoshi Sato, Akira Yamamoto, Satoshi Hinokuma, Hiroshi Yoshida, Masato Machida, Seiji Yamazoe, Tatsuya Tsukuda, Kentaro Teramura, Tsunehiro Tanaka, J. Am. Chem. Soc., 140, 176-184 (2018).
  18. A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni), Tao Yang, Ryoichi Fukuda, Saburo Hosokawa, Tsunehiro Tanaka, Shigeyoshi Sakaki, Masahiro Ehara, ChemCatChem, 9, 1222-1229 (2017).
  19. Thermally Stable Single Atom Pt/m-Al2O3 for the Selective Hydrogenation and CO Oxidation, Zailei Zhang, Yihan Zhu, Hiroyuki Asakura, Bin Zhang, Jiaguang Zhang, Maoxiang Zhou, Yu Han, Tsunehiro Tanaka, Ai-Qin Wang, Tao Zhang, Ning Yan, Nature Communications, 8, 16100 (10 pages) (2017).
  20. Titanium-Based Hydrides as Heterogeneous Catalysts for Ammonia Synthesis, Yoji Kobayashi, Ya Tang, Toki Kageyama, Hiroki Yamashita, Naoya Masuda, Saburo Hosokawa, Hiroshi Kageyama, J. Am. Chem. Soc., 139, 18240-18246 (2017).
  21. Direct aerobic oxidative homocoupling of benzene to biphenyl over functional porous organic polymer supported atomically dispersed palladium catalyst, Yangqing Liu, Yu Zhou, Jing Li, Qian Wang, Qin Qin, Wei Zhang, Hiroyuki Asakura, Ning Yan, Jun Wang, Applied Catalysis B: Environmental, 209, 679-688 (2017).
  22. Atomically Dispersed Rhodium on Self-Assembled Phosphotungstic Acid: Structural Features and Catalytic CO Oxidation Properties, Bin Zhang, Hiroyuki Asakura, Ning Yan, Ind. Eng. Chem. Res., 56, 3578-3587 (2017).
  23. Thermal Evolution of the Structure and Activity of Rh Overlayer Catalysts Prepared by Pulsed Arc-Plasma Deposition, S. Misumi, H. Yoshida, A. Matsumoto, S. Hinokuma, T. Sato, M. Machida, Topics in Catalysis, 60, 955-961 (2017).
  24. Redox Dynamics of Rh Supported on ZrP2O7 and ZrO2 Analyzed by Time-Resolved in-situ Optical Spectroscopy, H. P. Buwono, M. Yamamoto, R. Kakei, S. Hinokuma, H. Yoshida, M. Machida, The Journal of Physical Chemistry C, 121, 17982-17989 (2017).
  25. Catalytic Activity and Stability of Nanometic Rh Overlayer Prepared by Pulsed Arc-Plasma Deposition and R.F. Magnetron-Sputtering, S. Misumi, A. Matsumoto, H. Yoshida, T. Sato, M. Machida, Applied Surface Science, 429, 81-86 (2018).
  26. Phase-Dependent Formation of Coherent Interface Structure between PtO2 and TiO2 and Its Impact on Thermal Stability, Alam S. M. Nur, E. Funada, S. Kiritoshi, A. Matsumoto, R. Kakei, S. Hinokuma, H. Yoshida, M. Machida, The Journal of Physical Chemistry C, 122, 662-669 (2018).
  27. Doping a Single Pd Atom into Au Superatoms Stabilized by PVP: Emergence of Hydrogenation Catalysis, S. Hayashi, R. Ishida, S. Hasegawa, S. Yamazoe, T. Tsukuda, Top. Catal., 61, 136-141 (2018).
  28. Photoassisted Homocoupling of Methyl Iodide Mediated by Atomic Gold in Low-temperature Neon Matrix, S. Muramatsu, X. Wu, M. Chen, M. Zhou, T. Tsukuda, J. Phys. Chem. A, 121, 8408-8413 (2017).
  29. Anion Photoelectron Spectroscopy of Free [Au25(SC12H25)18]-, K. Hirata, K. Yamashita, S. Muramatsu, S. Takano, K. Ohshimo, T. Azuma, R. Nakanishi, T. Nagata, S. Yamazoe, K. Koyasu, T. Tsukuda, Nanoscale, 9, 13409-13412 (2017).
  30. Suppressing Isomerization of Phosphine-protected Au9 Cluster by Bond Stiffening Induced by a Pd Atom Substitution, S. Yamazoe, S. Matsuo, S. Muramatsu, S. Takano, K. Nitta, T. Tsukuda, Inorg. Chem. 56, 8319-8325 (2017).
  31. Lewis Base Catalytic Properties of [Nb10O28]6− for CO2 Fixation to Epoxide: Kinetic and Theoretical Studies, S. Hayashi, S. Yamazoe, K. Koyasu, T. Tsukuda, Chem. Asian J. 12, 1635-1640 (2017).
  32. Observation and the Origin of Magic Compositions of ConOm- Formed in Oxidation of Cobalt Cluster Anions, R. Tomihara, K. Koyasu, T. Tsukuda, J. Phys. Chem. C, 121, 10957-10963 (2017).
  33. Monodisperse Iridium Clusters Protected by Phenylacetylene: Implication for Size-dependent Binding Sites, H. Yamamoto, P. Maity, R. Takahata, S. Yamazoe, K. Koyasu, W. Kurashige, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 121, 10936-10941 (2017).
  34. Structural Model of Ultrathin Gold Nanorods Based on High-resolution Transmission Electron Microscopy: Twinned 1D Oligomers of Cuboctahedrons, R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, J. Phys. Chem. C, 121, 10942-10947 (2017).
  35. Hydrogen-mediated Electron Doping of Gold Clusters as Revealed by in Situ X-ray and UV-Vis Absorption Spectroscopy, R. Ishida, S. Hayashi, S. Yamazoe, K. Kato, T. Tsukuda, J. Phys. Chem. Lett., 8, 2368-2372 (2017).
  36. Formation of Grignard Reagent-like Complex [CH3MI]- via Oxidative Addition of CH3I on Coinage Metal Anion M- (M = Cu, Ag, Au) in the Gas Phase, S. Muramatsu, K. Koyasu, T. Tsukuda, Chem. Lett., 46, 676-679 (2017).
  37. 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. Neighs, J. Phys. Chem. C, 122, 13669-13681 (2018).
  38. A Gold Superatom with 10 Electrons in Au13(PPh3)8(p-SC6H4CO2H)3, S. Takano, S. Yamazoe, T. Tsukuda, APL Mater., 5, 053402 (5 pages) (2017).
  39. Direct Synthesis of Lactams from Keto Acids, Nitriles, and H2 by Heterogeneous Pt Catalysts, S. M. A. H. Siddiki, A. S. Touchy, A. Bhosale, T. Toyao, Y. Mahara, J. Ohyama, A. Satsuma, K. Shimizu, ChemCatChem, 10, 789-795 (2018).
  40. Rhenium-Loaded TiO2: A Highly Versatile and Chemoselective Catalyst for the Hydrogenation of Carboxylic Acid Derivatives and the N-Methylation of Amines Using H2 and CO2, T. Toyao, S. M. A. H. Siddiki, Y. Morita, T. Kamachi, A. S. Touchy, W. Onodera, K. Kon, S. Furukawa, H. Ariga, K. Asakura, K. Yoshizawa, K. Shimizu, Chem. Eur. J., 23, 14848-14859 (2017).
  41. Hydrodeoxygenation of Fatty Acids, Triglycerides, and Ketones to Liquid Alkanes by a Pt-MoOx/TiO2 Catalyst, K. Kon, T. Toyao, W. Onodera, S. M. A. H. Siddiki, K. Shimizu, ChemCatChem, 9, 2822-2827 (2017).
  42. Oxidant-free Dehydrogenation of Glycerol to Lactic Acid by Heterogeneous Platinum Catalysts, S. M. A. H. Siddiki, A. S. Touchy, K. Kon, T. Toyao, K. Shimizu, ChemCatChem, 9, 2816-2821 (2017).
  43. Heterogeneous catalysts for cyclization of dicarboxylic acids to cyclic anhydrides as monomers for bioplastics, Md. N. Rashed, S. M. A. H. Siddiki, Md. A. Ali, S. K. Moromi, A. S. Touchy, K. Kon, T. Toyao, K. Shimizu, Green Chem., 19, 3238-3242 (2017).
  44. 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).
  45. Promotional effect of water on direct dimethyl ether synthesis from carbon monoxide and hydrogen catalyzed by Cu-Zn/Al2O3, K. Takeishi, Y. Wagatsuma, H. Ariga, K. Kon, K. Shimizu, ACS Sustainable Chem. Eng., 5, 3675-3680 (2017).
  46. Carbon-free H2 production from ammonia triggered at room temperature with an acidic RuO2/γ- Al2O3 catalyst, K. Nagaoka, T. Eboshi, Y. Takeishi, R. Tasaki, K. Honda, K. Imamura, K. Sato, Sci. Adv., 3, e1602747 (8 pages) (2017).
  47. Facile Synthesis of Size-Controlled Rh Nanoparticles via Microwave-Assisted Alcohol Reduction and Their Catalysis of CO Oxidation, Y. Nishida, K. Sato, T. Yamamoto, D. Wu, K. Kusada, H. Kobayashi, S. Matsumura, H. Kitagawa, K. Nagaoka, Chem. Lett., 46, 1254-1256 (2017).
  48. Efficient ammonia synthesis over a Ru/La0.5Ce0.5O1.75 catalyst pre-reduced at high temperature, Y. Ogura, K. Sato, S. Miyahara, Y. Kawano, T. Toriyama, T. Yamamoto, S. Matsumura, S. Hosokawa, K. Nagaoka, Chem. Sci., 9, 2230-2237 (2018).
  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).
  80. In-situ XAFS Study of Dynamic Behavior of Cu Species in MFI-Zeolite under Element Gases of Ammonia Selective Catalytic Reduction, K. Ueda, J. Ohyama, A. Satsuma, Chem. Lett., 46, 1390-1392 (2017).
  81. Methane Combustion over Pd/CoAl2O4/Al2O3 Catalysts Prepared by Galvanic Deposition, Y. Mahara, T. Tojo, K. Murata, J. Ohyama, A. Satsuma, RSC Adv., 7, 34530-34537 (2017).
  82. The Metal-Support Interaction Concerning the Particle Size Effect of Pd/Al2O3 on Methane Combustion, K. Murata, Y. Mahara, J. Ohyama, Y. Yamamoto, S. Arai, A. Satsuma, Angew. Chem. Int. Ed., 56, 15993-15997 (2017).
  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).
  88. Strong metal-support interaction between Pt and SiO2 following high-temperature reduction: a catalytic interface for propane dehydrogenation, L. Deng, H. Miura, T. Shishido, S. Hosokawa, K. Teramura, T. Tanaka, Chemical Communications, 53, 6937-6940 (2017).
  89. Fluorescence via Reverse Intersystem Crossing from Higher Triplet States in a Bisanthracene Derivative, Tohru Sato, Rika Hayashi, Naoki Haruta, Yong-Jin Pu, Sci. Rep., 7, 4820 (9 pages) (2017).
  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).
  110. Effect of Concentrated Electrolyte on Aqueous Sodium-ion Battery with Sodium Manganese Hexacyanoferrate Cathode, K. Nakamoto, R. Sakamoto, A. Kitajou, M. Ito, S. Okada, Electrochemistry, 85, 179-185 (2017).
  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).
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  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).
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  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. Efficient Hydrogen Generation from Ammonia Borane on Skeletal Cu Catalysts Prepared from Cu-Ti Amorphous Alloys, A. Nozaki, S. Kittima Y. Tanihara, Y. Kuwahara, T. Ohmichi, K. Mori, H. Yamashita, Journal of the Japan Institute of Metals and Materials, 80, 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).
  14. Phosphine-stabilized, oxide-supported rhodium catalysts for highly efficient silylation coupling reactions, Shinji Tsukada, Kenji Wada, Hiroki Miura, Saburo Hosokawa, Ryu Abe, Masashi Inoue, Res. Chem. Intermed., 41, 9575-9586 (2015).
  15. CO Oxidation Activity of Thermally Stable Fe-Cu/CeO2 Catalysts Prepared by Dual-mode Arc-plasma Process, S. Hinokuma, N. Yamashita, Y. Katsuhara, H. Kogami, M. Machida, Catalysis Science & Technology, 5, 3945-3952 (2015).
  16. Tuning Electron Deficiency of Rh Supported on Metal Phosphates for Three-Way Catalysis, M. Machida, T. Eidome, S. Minami, H. P. Buwono, S. Hinokuma, Y. Nagao, Y. Nakahara, The Journal of Physical Chemistry C, 119, 11653-11661 (2015).
  17. Surface Properties of Rh/AlPO4 Catalyst Providing High Resistance to Sulfur and Phosphorous Poisoning, H. P. Buwono, S. Minami, K. Uemura, M. Machida, Industrial & Engineering Chemistry Research, 54, 7233–7240 (2015).
  18. Nanoparticle Catalyst Preparation Using Pulsed Arc-Plasma Deposition, S. Hinokuma, S. Misumi, H. Yoshida, M. Machida, Catalysis Science & Technology, 5, 4249-4257 (2015).
  19. Rh Supported on LaPO4/SiO2 Nanocomposites as Thermally Stable Catalysts for TWC Applications, H. P. Buwono, T. Eidome, S. Minami, S. Hinokuma, Y. Nagao, Y. Nakahara, M. Machida, Emission Control Science & Technology, 1, 284-291 (2015).
  20. A Thermally Stable Cr−Cu Surface Nanostructure over CeO2 as a Substitute for Platinum-group Metal Catalysts, H. Yoshida, N. Yamashita, S. Ijichi, Y. Okabe, S. Misumi, S. Hinokuma, M. Machida, ACS Catalysis, 5, 6738-6747 (2015).
  21. Oxidative Addition of CH3I to Au- in the Gas Phase, Satoru Muramatsu, Kiichirou Koyasu, Tatsuya Tsukuda, J. Phys. Chem. A, 120, 957-963 (2016).
  22. Application of group V polyoxometalate as efficient base catalyst: a case study of decaniobate cluster, Shun Hayashi, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, RSC Advances, 6, 16239-16242 (2016).
  23. Hierarchy of bond stiffnesses within icosahedral-based gold clusters protected by thiolates, Seiji Yamazoe, Shinjiro Takano, Wataru Kurashige, Toshihiko Yokoyama, Kiyofumi Nitta, Yuichi Negishi, Tatsuya Tsukuda, Nature Communications, 7, 10414 (7 pages) (2016).
  24. The electrooxidation-induced structural changes of gold di-superatomic molecules: Au23 vs. Au25, Shota Matsuo, Seiji Yamazoe, Jing-Qiang Goh, Jaakko Akola, Tatsuya Tsukuda, Phys. Chem. Chem. Phys., 18, 4822-4227 (2016).
  25. Repeated appearance and disappearance of localized surface plasmon resonance in 1.2 nm gold clusters induced by adsorption and desorption of hydrogen atoms, Ryo Ishida, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, Nanoscale, 8, 2544-2547 (2015).
  26. Synthesis and Catalytic Application of Ag44 Clusters Supported on Mesoporous Carbon, Masaru Urushizaki, Hirokazu Kitazawa, Shinjiro Takano, Ryo Takahata, Seiji Yamazoe, Tatsuya Tsukuda, J. Phys. Chem. C, 119, 27483-27488 (2015).
  27. Slow-reduction synthesis of a thiolate-protected one-dimensional gold cluster showing an intense near-infrared absorption, Shinjiro Takano, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, J. Am. Chem. Soc., 137, 7027-7030 (2015).
  28. Direct Synthesis of Cyclic Imides from Carboxylic Anhydrides and Amines by Nb2O5 as a water-tolerant Lewis acid Catalyst, Md. A. Ali, Sondomoyee K. Moromi, Abeda S. Touchy, Ken-ichi Shimizu, ChemCatChem, 8, 891-894 (2016).
  29. Amidation of Carboxylic Acids with Amines by Nb2O5 as a Reusable Lewis Acid Catalyst, Md. A. Ali, S. M. A. H. Siddiki, Wataru Onodera, Kenichi Kon, Ken-ichi Shimizu, ChemCatChem, 7, 3555-3561 (2015).
  30. A Heterogeneous Niobium(V) Oxide Catalyst for the Direct Amidation of Esters, Md. A. Ali, S. M. A. H. Siddiki, K. Kon, K. Shimizu, ChemCatChem, 7, 2705-2710 (2015).
  31. Acceptorless dehydrogenative synthesis of benzothiazoles and benzimidazoles from alcohols or aldehydes by heterogeneous Pt catalysts under neutral conditions, Chandan Chaudhari, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Tetrahedron Letters, 56, 4885-4888 (2015).
  32. Unprecedented Reductive Esterification of Carboxylic Acids under Hydrogen by Reusable Heterogeneous Platinum Catalysts, Abeda S. Touchy, Kenichi Kon, Wataru Onodera, Ken-ichi Shimizu, Adv. Synth. Catal., 357, 1499-1506 (2015).
  33. Acceptorless dehydrogenative lactonization of diols by Pt-loaded SnO2 catalysts, Abeda Sultana Touchy, Ken-ichi Shimizu, RSC Adv., 5, 29072-29075 (2015).
  34. Dual Lewis Acidic/Basic Pd0.5Ru0.5-Poly(N-vinyl-2-pyrrolidone) Alloyed Nanoparticle: Outstanding Catalytic Activity and Selectivity in Suzuki-Miyaura Cross-Coupling Reaction, M. S. Kutubi, K. Sato, K. Wada, T. Yamamoto, S. Matsumura, K. Kusada, H. Kobayashi, H. Kitagawa, K. Nagaoka, ChemCatChem, 7, 3887-3894 (2015).
  35. Uniform Anatase Single-Crystal Cubes with Highly Thermal Stability and Fully Enclosed by Active {010} and {001} Facets, M. Wen, P. Liu, K. Mori, Y. Kuwahara, S. Xiao, H. Yamashita, H. Li, D. Zhang, RSC Advances, 5, 11029-11035 (2015).
  36. Synthesis of Ce Ions Doped Metal-Organic Framework for Promoting Catalytic H2 Production from Ammonia Borane under Visible Light Irradiation, M. Wen, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Material Chemistry A, 3, 14134-14141 (2015).
  37. Efficient Visible-Light-Responsive CO2 Reduction System Using Rhenium Complex Intercalated into Zirconium Phosphate Layered Matrix, M. Wen, K. Mori, Y. Kuwahara, H. Yamashita, ChemCatChem, 7, 3519-3525 (2015).
  38. Plasmonic Molybdenum Oxide Hybrid with Reversible Tunability for Visible-Light-Enhanced Catalytic Reactions, H. Cheng, Y. Kuwahara, K. Mori, H. Yamashita, Advanced Materials, 27, 4616-4621 (2015).
  39. Environmental Transmission Electron Microscopy Study of Diesel Carbon Soot Combustion at Simulated Catalytic Reaction Conditions, K. Mori, T. Sato, K. Watanabe, H. Yamashita, ChemPhysChem, 16, 1317-1356 (2015).
  40. Synthesis of Fe-Ni alloy on a Ceria Support as a Noble-Metal-Free Catalyst for Hydrogen Production from Chemical Hydrogen Storage Materials, K. Mori, T. Taga, H. Yamashita, ChemCatChem, 7, 1285-1291 (2015).
  41. Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, K. Mori, H. Tanaka, M. Dojo, K. Yoshizawa, H. Yamashita, Chemistry – A European Journal, 21, 12085-12092 (2015).
  42. Color-controlled Ag Nanoparticles and Nanorods within Confined Mesopores: Microwave-assisted Rapid Synthesis and Application in Plasmonic Catalysis under Visible-light Irradiation, K. Mori, P. Verma, R. Hayashi, K. Fuku, H. Yamashita, Chemistry – A European Journal, 21, 11885-11893 (2015).
  43. Nickel-supported Carbon Nitride Photocatalyst Combined with Organic Dye for Visible-light-driven Hydrogen Evolution from Water, K. Mori, T. Itoh, H. Kakudo, T. Iwamoto, Y. Masui, M. Onaka, H. Yamashita, Physical Chemistry Chemical Physics, 17, 24086-24091 (2015).
  44. Enhancement of Pd-catalyzed Suzuki Miyaura Coupling Reaction Assisted by Localized Surface Plasmon Resonance of Au nanorods, M. Wen, S. Takakura, K. Fuku, K. Mori, H. Yamashita, Catalysis Today, 242, 381-385 (2015).
  45. Efficient Hydrogen Generation from Ammonia borane on Skeletal Cu Catalysts Prepared from Cu-Ti Amorphous Alloys, A. Nozaki, S. Kittima, Y. Tanihara, Y. Kuwahara, T. Ohmichi, T. Kamegawa, K. Mori, H. Yamashita, Materials Transactions, 56, 485-489 (2015).
  46. Active Skeletal Ni Catalysts Prepared from Ni-Zr Amorphous Alloys by Oxygen Treatment, A. Nozaki, Y. Tanihara, Y. Kuwahara, T. Ohmichi, T. Kamegawa, K. Mori, H. Yamashita, Applied Catalysis A: General, 504, 559-564 (2015).
  47. Design of Plasmonic Pd/Ag Bimetallic Nanocatalyst on SBA-15 Mesoporous Silica, P. Verma, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Material Chemistry A, 3, 18889-18897 (2015).
  48. New Method for the Synthesis of Ru Nanoparticles Using Photoexcited Fullerene C60-containing Mesoporous Silica as a Catalyst Support, K. Nakatsuka, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry Letters, 44, 1691-1693 (2015).
  49. Preparation of Pt/C catalyst by coaxial arc plasma deposition for polymer electrolyte membrane fuel cells, Y. Agawa, M. Kunimatsu, T. Ito, Y. Kuwahara, H. Yamashita, ECS Electrochemistry Letters, 4, F57-F60 (2015).
  50. Investigation of Pd Nanoparticles Supported on Zeolites for Hydrogen Production from Formic Acid Dehydrogenation, M. Navlani-García, M. Martis, D. Lozano-Castelló, K. Mori, H. Yamashita, Catalysis Science and Technology, 5, 364-371 (2015).
  51. Size Effect of Carbon-supported Pd Nanoparticles in the Hydrogen Production from Formic Acid, M. Navlani-García, K. Mori, M. Wen, Y. Kuwahara, H. Yamashita, Bulletin of the Chemical Society of Japan, 88, 1500-1502 (2015).
  52. Synthesis of Ca-based Layered Double Hydroxide from Blast Furnace Slag and Its Catalytic Applications, Y. Kuwahara, H. Yamashita, ISIJ International, 55, 1531-1537 (2015).
  53. Photocatalytic Epoxidation of Olefins Using Molecular O2 by TiO2 Incorporated in Hydrophobic Y Zeolite, Y. Kuwahara, Y. Magatani, H. Yamashita, Rapid Communication in Photoscience, 4, 19-21 (2015).
  54. Ru nanoparticles Confined in Zr-Containing Spherical Mesoporous Silica Containers for Hydrogenation of Levulinic Acid and Its Esters into γ-Valerolactone at Ambient Conditions, Y. Kuwahara, Y. Magatani, H. Yamashita, Catalysis Today, 258, 262-269 (2015).
  55. Enhanced Photocatalytic Properties of TiO2-loaded Porous Silica with Hierarchical Macroporous and Mesoporous Architectures in Water Purification, T. Kamegawa, Y. Ishiguro, H. Seto, H. Yamashita, Journal of Materials Chemistry A, 3, 2323-2330 (2015).
  56. Hydroxylation of Phenol on Iron-containing Mesoporous Silica with Hierarchical Macroporous Architecture, T. Kamegawa, T. Ando, Y. Ishiguro, H. Yamashita, Bulletin of the Chemical Society of Japan, 88, 572-574 (2015).
  57. Hydrophobic modification of SO3H-functionalized mesoporous silica and investigations on the enhanced catalytic performance, T. Kamegawa, A. Mizuno, H. Yamashita, Catalysis Today, 243, 153-157 (2015).
  58. Unique surface properties of nanocomposite thin film photocatalysts of TiO2 and poly(tetrafluoroethylene), T. Kamegawa, K. Irikawa, H. Yamashita, Chemistry Letters, 44, 509-511 (2015).
  59. Synthesis of Highly Visible Light Active TiO2-2-Naphthol Surface Complex and Its Application in Photocatalytic Chromium(VI) Reduction, P. Karthik, R. Vinoth, S. G. Babu, M. Wen, T. Kamegawa, H. Yamashita, B. Neppolian, RSC Advances, 5, 39752-39759 (2015).
  60. Automotive Three Way Catalytic Activity of Fe-Ni/Ceria, A. Satsuma, K. Ueda, Y. Ito, C. A. Ang, J. Ohyama, Chem. Lett., 44, 703–705 (2015).
  61. Effect of Heterogeneous Acid-Base Catalysis on Conversion of 5-Hydroxymethylfurfural into a Cyclopentanone Derivative, J. Ohyama, R. Kanao, Y. Ohira, A. Satsuma, Green Chem., 18, 676-680 (2016).
  62. Preparation of TiO2-Supported Twinned Gold Nanoparticles by CO Treatment and Their CO Oxidation Activity, J. Ohyama, T. Koketsu, Y. Yamamoto, S. Arai, A. Satsuma, Chem. Commun., 51, 15823-15826 (2015).
  63. Low temperature combustion over supported Pd catalysts – Strategy for catalyst design, A. Satsuma, K. Osaki, M. Yanagihara, J. Ohyama, K. Shimizu, Catal. Today, 258, 83-89 (2015).
  64. Investigation of Size Effect of Ag Nanoparticles on Oxygen Reduction Reaction Using Ag/Co/C Catalysts Prepared by Galvanic Deposition Method, J. Ohyama, Y. Okata, Y. Yamamoto, S. Arai, A. Satsuma, Catal. Lett., 146, 22-27 (2016).
  65. Atomic-Scale Insight into the Structural Effect of a Supported Au Catalyst Based on a Size-Distribution Analysis Using Cs-STEM and Morphological Image-Processing, J. Ohyama, A. Esaki, T. Koketsu, Y. Yamamoto, S. Arai, A. Satsuma, J. Catal., 335, 24-35 (2016).
  66. Ag-M (M: Ni, Co, Cu, Fe) Bimetal Catalysts prepared by Galvanic Deposition Method for CO oxidation, Y. Mahara, H. Ishikawa, J. Ohyama, K. Sawabe, A. Satsuma, Catal. Today, 265, 2-6 (2016).
  67. Direct observation of catalytic oxidation of particulate matter using in situ TEM, Kohei Kamatani, Kimitaka Higuchi, Yuta Yamamoto, Shigeo Arai, Nobuo Tanaka, M. Ogura, Scientific Reports, 5, 10161 (6 pages) (2015).
  68. Intermolecular [2+2+1] Carbonylative Cycloaddition of Aldehydes with Alkynes, Followed by Oxidation to Gamma-Hydroxybutenolides by a Supported Ruthenium Catalyst, Hiroki Miura, Kazuki Takeuchi, Tetsuya Shishido, Angewandte Chemie Int. Ed., 55, 278–282 (2016).
  69. Fluorescence via Reverse Intersystem Crossing from Higher Triplet States, Tohru Sato, J. Comput. Chem. Jpn., 14, 189-192 (2015).
  70. Highly Efficient Blue Electroluminescence Using Delayed-Fluorescence Emitters with Large Overlap Density between Luminescent and Ground States, Katsuyuki Shizu, Hiroki Noda, Hiroyuki Tanaka, Masatsugu Taneda, Motoyuki Uejima, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji, Chihaya Adachi, J. Phys. Chem. C, 119, 26283-26289 (2015).
  71. Pseudo Jahn-Teller Origin of Buckling Distortions in Two-Dimensional Triazine-Based Graphitic Carbon Nitride (g-C3N4) Sheets, Alexander Ivanov, Evan Miller, Alexander Boldyrev, Yuichiro Kameoka, Tohru Sato, Kazuyoshi Tanaka, J. Phys. Chem. C, 119, 12008-12015 (2015).
  72. Reactivity of Endohedral Metallofullerene La2@C80 in Nucleophilic and Electrophilic Attacks: Vibronic Coupling Density Approach, Naoki Haruta, Tohru Sato, Kazuyoshi Tanaka, J. Org. Chem., 80, 141-147 (2016).
  73. Photocatalytic reduction of CO2 with water promoted by Ag clusters in Ag/Ga2O3 photocatalysts, M. Yamamoto, T. Yoshida, N. Yamamoto, T. Nomoto, Y. Yamamoto, S. Yagi, H. Yoshida, J. Mater. Chem. A, 3, 16810-16816 (2015).
  74. Vilsmeier–Haack Type Formylation on 6-Aryl-1,4-dithiafulvenes and Syntheses of Novel Extended Tetrathiafulvalene Donors, Atsushi Fujioka, Takashi Kubo, Miho Watanabe, Masafumi Ueda, Hisakazu Miyamoto, Yohji Misaki, Synthesis, 71, 845-854 (2016).
  75. Synthesis of New Electron Donor ClMe3-TTP: Structures and Properties of (ClMe3-TTP)3X (X = PF6 and AsF6), Takashi Shirahata, Shuhei Kohno, Keisuke Furuta, Yusuke Oka, Yohji Misaki, Bull. Chem. Soc. Jpn., 88, 1086-1092 (2015).
  76. New tris- and pentakis-fused donors containing extended tetrathiafulvalenes: New positive electrode materials for rechargeable batteries, Shintaro Iwamoto, Yuu Inatomi, Daisuke Ogi, Satoshi Shibayama, Yukiko Murakami, Minami Kato, Kazuyuki Takahashi, Kazuyoshi Tanaka, Nobuhiko Hojo, Yohji Misaki, Beilstein J. Org. Chem., 11, 1136-1147 (2015).
  77. Synthesis and Properties of Fused π-Electron Donors Possessing Vinylogous 1,3-Dithole[5]radialene Units, Takashi Matsuda, Masafumi Ueda, Rina Kondo, Mizuka Suwaki, Yohji Misaki, Bull. Chem. Soc. Jpn., 88, 850-856 (2015).
  78. Synthesis, Structures, and Electrochemical Properties of New Extensively Conjugated TTF, Daisuke Ogi, Shuka Yoshimoto, Takashi Shirahata, Yohji Misaki, Chem. Lett., 44, 554-556 (2015).
  79. Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes, Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, ChemElectroChem, 2, 1687-1694 (2015).
  80. Off-Stoichiometry in Alluaudite-Type Sodium Iron Sulfate Na2+2xFe2-x(SO4)3 as an Advanced Sodium Battery Cathode Materia, Gosuke Oyama, Shin-ichi Nishimura, Yuya Suzuki, Masashi Okubo, Atsuo Yamada, ChemElectroChem, 2, 1019-1023 (2015).
  81. Ab initio study of sodium intercalation into disordered carbon, Ping-chun Tsai, Sai-Cheong Chung, Shi-kang Lin, Atsuo Yamada, J. Mater. Chem. A, 3, 9763-9768 (2015).
  82. Pseudocapacitance of MXene nanosheets for high-power sodium-ion hybrid capacitors, Xianfen Wang, Satoshi Kajiyama, Hiroki Iinuma, Eiji Hosono, Shinji Oro, Isamu Moriguchi, Masashi Okubo, Atsuo Yamada, Nature Comm., 6, 6544 (6 pages) (2015).
  83. Synthesis and Electrochemistry of Na2.5(Fe1-yMny)1.75(SO4)3 Solid Solutions for Na-Ion Batteries, Suhao Wei, Benoit Mortemard de Boisse, Gyosuke Oyama, Shin-ichi Nishimura, Atsuo Yamada, ChemElectroChem, 3, 209-213 (2016).
  84. Redox Potential Paradox in NaxMO2 for Sodium-Ion Battery Cathodes, Yusuke Nanba, Tatsumi Iwao, Benoit Mortemard de Boisse, Wenwen Zhao, Eiji Hosono, Daisuke Asakura, Hideharu Niwa, Hisao Kiuchi, Jun Miyawaki, Yoshihisa Harada, Masashi Okubo, Atsuo Yamada, Chem. Mater., 28, 1058-1065 (2016).
  85. Review-Superconcentrated Electrolytes for Lithium Batteries, Yuki Yamada, Atsuo Yamada, J. Electrochem. Soc., 162, A2406-A2423 (2015).
  86. Electrochemical properties of tin oxide anodes for sodium-ion batteries, Ying Ching Lu, Chuze Ma, Judith Alvarado, Takafumi Kidera, Nikolay Dimov, Ying Shirley Meng, Shigeto Okada, J. Power Sources, 284, 287-295 (2015).
  87. Insight into the Limited Electrochemical Activity of NaVP2O7, Yngho Kee, Nikolay Dimov, Aleksandar Staykov, Prabeer Barpanda, Ying-Ching Lu, Keita Minami, Shigeto Okada, RSC Advances, 5, 64991-64996 (2015).
  88. Improved electrochemical performance of tin-sulfide anodes for sodium-ion batteries, Ying Ching Lu, Chuze Ma, Judith Alvarado, Nikolay Dimov, Ying Shirley Meng, Shigeto Okada, J. Mater. Chem. A, 3, 16971-16977 (2015).
  89. New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction, Kei Kubota, Issei Ikeuchi, Tetsuri Nakayama, Chikara Takei, Naoaki Yabuuchi, Hiromasa Shiiba, Masanobu Nakayama, and Shinichi Komaba, Journal of Physical Chemistry C, 119, 166-175 (2015).
  90. Potassium intercalation into graphite to realize high-voltage/high-power potassium-ion batteries and potassium-ion capacitors, Shinichi Komaba, Tatsuya Hasegawa, Mouad Dahbi, Kei Kubota, Electrochemistry Communications, 60, 172-175 (2015).
  91. Black Phosphorus as a High-Capacity, High-Capability Negative Electrode for Sodium-Ion Batteries: Investigation of the Electrode/Electrolyte Interface, Mouad Dahbi, Naoaki Yabuuchi, Mika Fukunishi, Kei Kubota, Kuniko Chihara, Kazuyasu Tokiwa, Xue-fang Yu, Hiroshi Ushiyama, Koichi Yamashita, Jin-Young Son, Yi-Tao Cui, Hiroshi Oji, Shinichi Komaba, Chemistry of Materials, 28, 1625-1635 (2016).
  92. Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes, R. Jalem, M. Rushton, W. Manalastas, M. Nakayama, T. Kasuga, J. A. Kilner, R. W. Grimes, Chemistry of Materials, 27, 2821-2831 (2015).
  93. Informatics-Aided DFT Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+-T5+, M2+-T6+), R. Jalem, M. Kimura, M. Nakayama, T. Kasuga, J. Chem. Inform. Model, 55, 1158-1168 (2015).
  94. Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations, R. Jalem, M. Nakayama, W. Manalastas, J. A. Kilner, R. W. Grimes, T. Kasuga, K. Kanamura, J. Phys. Chem. C, 119, 20783–20791 (2015).
  95. Prevention of Reaction between (Ba,Sr)(Co,Fe)O3 Cathodes and Yttria-stabilized Zirconica Electrolytes for Intermediate-temperatue Solid Oxide Fuel Cells, H. Sumi, T. Ohshiro, M. Nakayama, T. Suzuki, Y. Fujishiro, Electrochim. Acta, 184, 403-409 (2015).
  96. Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm, M. Nakayama, M. Kimura, R. Jalem, T. Kasuga, Jpn. J. Appl. Phys., 55, 01AH05 (4 pages) (2016).
  97. Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries, M. Nakayama, S. Yamada, R. Jalem, T. Kasuga, Solid State Ionics, 286, 40-44 (2016).
  98. First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium(IV) Phosphate Na3Ti2P2O10F, R. Jalem, R. Natsume, M. Nakayama, T. Kasuga, J. Phys. Chem. C, 120, 1438-1445 (2016).
  99. Association of defects in doped non-stoichiometric ceria from first principles, S. Grieshammer, M. Nakayama, M. Martin, Phys. Chem. Chem. Phys., 18, 3804-3811 (2016).
  100. Thermal and Electrochemical Stability of Tetraglyme-Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability, 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).
  101. Rechargeable Mg battery cathode TiS3 with d-p orbital hybridized electronic structures, K. Taniguchi, Y. Gu, Y. Katsura, T. Yoshino, H. Takagi, Applied Physics Express, 9, 011801 (4 pages) (2016).
  102. Rechargeable magnesium-ion battery based on a TiSe2-cathode with d-p orbital hybridized electronic structure, Y. Gu, Y. Katsura, T. Yoshino, H. Takagi, K. Taniguchi, Scientific Reports, 5, 12486 (9 pages) (2015).
  103. Programmable Persistent Interfacial Metallic State Induced by Frozen Ions in Inorganic-Glass Solid Electrolyte, K. Taniguchi, T. Fukamichi, K. Itaka, H. Takagi, Advanced Functional Materials, 25, 3043-3048 (2015).
  104. Sodium-ion Conducting Na3PS4 Electrolyte Synthesized via a Liquid-phase Process Using N-Methylformamide, S. Yubuchi, A. Hayashi, M. Tatsumisago, Chem. Lett., 44, 884-886 (2015).
  105. Evaluation of Mechanical Properties of Na2S-P2S5 Sulfide Glass Electrolytes, M. Nose, A. Kato, A. Sakuda, A. Hayashi, M. Tatsumisago, J. Mater. Chem. A, 3, 22061-22065 (2015).
  106. Inorganic-organic hybrid ionic liquid electrolytes for Na secondary batteries, Kazuhiko Matsumoto, Ryosuke Taniki, Toshiyuki Nohira, Rika Hagiwara, Journal of the Electrochemical Society, 162, A1409-A1414 (2015).
  107. Electrochemical performance of hard carbon negative electrodes for ionic liquid-based sodium ion batteries over a wide temperature range, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochimica Acta, 176, 344-349 (2015).
  108. A high-capacity TiO2/C negative electrode for sodium secondary batteries with an ionic liquid electrolyte, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Journal of Materials Chemistry A, 3, 20767-20771 (2015).
  109. Improved electrochemical performance of NaVOPO4 positive electrodes at elevated temperature in an ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Journal of The Electrochemical Society, 162, A2093-A2098 (2015).
  110. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the SAC-CI Method: Confined Electronic Excited States of Furan as a Test Case, R. Fukuda, M. Ehara, R. Cammi, J. Chem. Theory Comput., 11, 2063-2076 (2015).
  111. Synthesis and Optical Properties of Imidazole and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counter Anion, and π-Conjugated System, K. Takagi, K. Kusafuka, Y. Ito, K. Yamauchi, K. Ito, R. Fukuda, M. Ehara, J. Org. Chem., 80, 7172-7183 (2015).
  112. Projected CAP/SAC-CI Method with Smooth Voronoi Potential for Calculating Resonance States, M. Ehara, R. Fukuda, T. Sommerfeld, J. Comput. Chem., 37, 242-249 (2016).
  113. Reactivity of gold clusters in the regime of structural fluxionality, M. Gao, A. Lyalin, M. Takagi, S. Maeda, T. Taketsugu, J. Phys. Chem. C, 119, 11120-11130 (2015).
  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).
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  123. Na2CoPO4F as a High-voltage Electrode Material for Na-ion Batteries, Kei Kubota, Kazuki Yokoh, Naoaki Yabuuchi, Shinichi Komaba, Electrochemistry, 82, 909-911 (2014).
  124. New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction, Kei Kubota, Issei Ikeuchi, Tetsuri Nakayama, Chikara Takei, Naoaki Yabuuchi, Hiromasa Shiiba, Masanobu Nakayama, Shinichi Komaba, Journal of Physical Chemistry C, 119, 166-175 (2015).
  125. Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-ion Battery Cathode, M. Nakayama, H. Taki, T. Nakamura, S. Tokuda, R. Jalem, T. Kasuga, J. Phys. Chem. C, 118, 27245-27251 (2014).
  126. Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F), R. Jalem, M. Nakayama, T. Kasuga, Electrochem., 82, 851-854 (2014).
  127. Solvent Activity in Electrolyte Solutions Controls Electrochemical Reactions in Li-Ion and Li-Sulfur Batteries, Heejoon Moon, Toshihiko Mandai, Ryoichi Tatara, Kazuhide Ueno, Azusa Yamazaki, Kazuki Yoshida, Shiro Seki, Kaoru Dokko, Journal of Physical Chemistry C, 119, 3957-3970 (2015).
  128. Effect of Ionic Size on Solvate Stability of Glyme-Based Solvate Ionic Liquids, Toshihiko Mandai, Kazuki Yoshida, Seiji Tsuzuki, Risa Nozawa, Hyuma Masu, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Journal of Physical Chemistry B, 119, 1523-1534 (2015).
  129. Pentaglyme-K Salt Binary Mixtures: Phase Behavior, Solvate Structures, and Physicochemical Properties, Toshihiko Mandai, Seiji Tsuzuki, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Physical Chemistry Chemical Physics, 17, 2838-2849 (2015).
  130. Mechanism of Li Ion Desolvation at the Interface of Graphite Electrode and Glyme-Li Salt Solvate Ionic Liquids, Heejoon Moon, Ryoichi Tatara, Toshihiko Mandai, Kazuhide Ueno, Kazuki Yoshida, Naoki Tachikawa, Tomohiro Yasuda, Kaoru Dokko, Masayoshi Watanabe, Journal of Physical Chemistry C, 118, 20246-20256 (2014).
  131. Physicochemical Properties of Pentaglyme-Sodium Bis(trifluoromethanesulfonyl)amide Solvate Ionic Liquid, Shoshi Terada, Toshihiko Mandai, Risa Nozawa, Kazuki Yoshida, Kazuhide Ueno, Seiji Tsuzuki, Kaoru Dokko, Masayoshi Watanabe, Physical Chemistry Chemical Physics, 16, 11737-11746 (2014).
  132. Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo9Se11 with Cluster Structure, K. Taniguchi, T. Yoshino, Y. Gu, Y. Katsura, H. Takagi, J. Electrochem. Soc., 162, A198-A202 (2015).
  133. The Na[FSA]-[C2C1im][FSA](C2C1im+:1-ethyl-3-methylimidazolium and FSA-: bis(fluorosulfonyl)amide) ionic liquid electrolytes for sodium secondary batteries, Kazuhiko Matsumoto, Takafumi Hosokawa, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Koma Numata, Eiko Itani, Shoichiro Sakai, Koji Nitta, Shinji Inazawa, Journal of Power Sources, 265, 36-39 (2014).
  134. Improved cyclability of Sn-Cu film electrode for sodium secondary battery using inorganic ionic liquid electrolyte, Takayuki Yamamoto, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Shinji Inazawa, Electrochimica Acta, 135, 60-67 (2014).
  135. Charge-discharge behavior of a Na2FeP2O7 positive electrode in an ionic liquid electrolyte between 253-363 K, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Changsheng Ding, Takayuki Yamamoto, Rika Hagiwara, Electrochimica Acta, 133, 583-588 (2014).
  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).
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  28. Effect of the Nature of the CeO2 Support of the Rh Catalyst on Triggering the Oxidative Reforming of n-Butane for H2 Production from Ambient Temperature, Katsutoshi Sato, Kouhei Adachi, Yusaku Takita, Katsutoshi Nagaoka, ChemCatChem, 6, 784-789 (2014).
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  33. The Synthesis of Size- and Color-Controlled Silver Nanoparticles by Using Microwave Heating and their Enhanced Catalytic Activity by Localized Surface Plasmon Resonance, K. Fuku, R. Hayashi, S. Takakura, T. Kamegawa, K. Mori, H. Yamashita, Angewandte Chemie International Edition, 52, 7466-7450 (2013).
  34. Calcium Phosphate Coatings Incorporated in Mesoporous TiO2/SBA-15 by a Facile Inner-Pore Sol-Gel Process Toward Enhanced Adsorption-Photocatalysis Performances, X. Qian, T. Kamegawa, K. Mori, H. Li, Hexing, H. Yamashita, Journal of Physical Chemistry C, 117, 19544-19551 (2013).
  35. Amine-Functionalized MIL-125 with Imbedded Palladium Nanoparticles as an Efficient Catalyst for Dehydrogenation of Formic Acid at an Ambient Temperature, M. Martis, K. Mori, K. Fujiwara, W.-S. Ahn, H. Yamashita, Journal of Physical Chemistry C, 117, 22805-22810 (2013).
  36. A Visible-Light-Harvesting Assembly with a Sulfocalixarene Linker between Dyes and a Pt-TiO2 Photocatalyst, T. Kamegawa, S. Matsuura, H. Seto, H. Yamashita, Angewandte Chemie International Edition, 52, 916-919 (2013).
  37. Design of TiO2-zeolite Composites with Enhanced Photocatalytic Performances under Irradiation of UV and Visible Light, T. Kamegawa, R. Kido, D. Yamahana, H. Yamashita, Microporous and Mesoporous Materials, 165, 142-147 (2013).
  38. Preparation of Single-site Ti-containing Mesoporous Silica with a Nanotube Architecture and its Enhanced Catalytic Activities, T. Kamegawa, D. Yamahana, H. Seto, H. Yamashita, Journal of Materials Chemistry A, 1, 891-897 (2013).
  39. Preparation of Aluminum-containing Mesoporous Silica with Hierarchical Macroporous Architecture and its Enhanced Catalytic Activities, T. Kamegawa, S. Tanaka, H. Seto, D. Zhou, H. Yamashita, Physical Chemistry Chemical Physics, 15, 13323-13328 (2013).
  40. Active Skeletal Ni Catalysts Prepared from an Amorphous Ni-Zr Alloy in the Pre-Crystallization State, A. Nozaki, T. Kamegawa, T. Ohmichi, H. Yamashita, ChemPhysChem, 14, 2534-2538 (2013).
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  43. Electrodeposited Ultrafine NbOx, ZrOx, and TaOx Nanoparticles on Carbon Black Supports for Oxygen Reduction Electrocatalysts in Acidic Media, Jeongsuk Seo, Dongkyu Cha, Kazuhiro Takanabe, Jun Kubota, Kazunari Domen, ACS Catalysis, 3, 2181-2189 (2013).
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  46. Size Specifically High Activity of Ru Nanoparticles for Hydrogen Oxidation Reaction in Alkaline Electrolyte, Junya Ohyama, Takuma Sato, Yuta Yamamoto, Shigeo Arai, Atsushi Satsuma, J. Am. Chem. Soc., 135, 8016-8021 (2013).
  47. Oxygen Reduction Reaction over Silver Particles with Various Morphologies and Surface Chemical States Corresponding, Junya Ohyama, Yui Okata, Noriyuki Watabe, Makoto Katagiri, Ayaka Nakamura, Hidekazu Arikawa, Ken-ichi Shimizu, Tatsuya Takeguchi, Wataru Ueda, Atsushi Satsuma, J. Power Sources, 245, 998-1004 (2014).
  48. Statistical Distribution of Single Atoms and Clusters of Supported Au Catalyst Analyzed by Global High-Resolution HAADF-STEM Observation with Morphological Image-Processing Operation, Yuta Yamamoto, Shigeo Arai, Akihiko Esaki, Junya Ohyama, Atsushi Satsuma, Nobuo Tanaka, Microscopy, 63, 209-218 (2014).
  49. Enhanced CO Oxidation Activity of Ni@Ag Core-Shell Nanoparticles, Y. Mahara, H. Ishikawa, J. Ohyama, K. Sawabe, Y. Yamamoto, S. Arai, A. Satsuma, Chem. Lett., 43, 910-912 (2014).
  50. Carbonate-Promoted Catalytic Activity of Potassium Cations for Soot Combustion by Gaseous Oxygen, Masaru Ogura, Riichiro Kimura, Hiroshi Ushiyama, Fumiya Nikaido, Koichi Yamashita, Tatsuya Okubo, ChemCatChem, 6, 479-484 (2014).
  51. Reaction Mechanism of Selective Photooxidation of Amines over Niobium Oxide: Visible-Light-Induced Electron Transfer between Adsorbed Amine and Nb2O5, S. Furukawa, Y. Ohno, T. Shishido, K. Teramura, T. Tanaka, J. Phys. Chem. C, 117, 442-450 (2013).
  52. Brønsted acid generation of alumina-supported molybdenum oxide calcined at high temperatures: Characterization by acid-catalyzed reactions and spectroscopic methods, T. Kitano, S. Okazaki, T. Shishido, K. Teramura, T. Tanaka, J. Mol. Catal. A-Chem, 371, 21-28 (2013).
  53. Study of formation process of metal nanoparticles on metal oxides by in-situ XAFS technique, T. Shishido, H. Nasu, L. Deng, K. Teramura, T. Tanaka, Journal of Physics Conference Series, 430, 012060 (2013).
  54. Reaction mechanism in the mechanochemical synthesis of dibenzophenazine: Application of vibronic coupling density analysis, Naoki Haruta, Tohru Sato, Kazuyoshi Tanaka, Michel Baron, Tetrahedron Lett., 54, 5920-5923 (2013).
  55. Inverse Relationship of Reorganization Energy to the Number of pi Electrons from Perspective of Vibronic Coupling Density, Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, J. Comp. Chem. Jpn., 12, 215-221 (2013).
  56. Vibronic Couplings in C60 Derivatives for Organic Photovoltaics, Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji, Chem. Phys. Lett., 590, 169-174 (2013).
  57. Delayed Fluorescence Behaviors of Aminopyridine Oligomers: Azacalix[n](2,6)pyridines (n = 3, 4) and their Linear Analog, Natsuko Uchida, Tohru Sato, Junpei Kuwabara, Yoshinobu Nishimura, Takaki Kanbara, Chem. Lett., 43, 459-461 (2014).
  58. Enhancement of Fluorescence in Anthracene by Chlorination: Vibronic Coupling and Transition Dipole Moment Density Analysis, Motoyuki Uejima, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji, Chem. Phys., 430, 47-55 (2014).
  59. Visible Light-mediated Direct Arylation of Arenes and Heteroarenes Using Diaryliodonium Salts in the Presence and Absence of a Photocatalyst, Mamoru Tobisu, Takayuki Furukawa, Naoto Chatani, Chem. Lett., 42, 1203-1205 (2013).
  60. Novel Active CRLH Transmission Lines Incorporating FETs, H. Mizutani, K. Ota, R. Ishikawa, K. Honjo, 7th International Congress on Advanced Electromagnetic Materials in Microwaves and Optics – Metamaterials, PS-I-41 (2013).
  61. [5]Radialene-Fused Tetrathiafulvalenes Exihibiting a Simultaneous Four- or Eight-Electron Transfer, Masafumi Ueda, Yohji Misaki, Org. Lett., 15, 3824-3827 (2013).
  62. A New Bis-fused p-Electron Donor Composed of Tetrathiafulvalene and 2-(Xanthen-9-ylidene)-1,3-dithiole, Minami Kato, Takashi Shirahata, Yohji Misaki, Chem. Lett., 42, 1548-1550 (2013).
  63. A Tris-fused Tetrathiafulvalene Extended with Cyclohexene-1,4-diylidene: A New Positive Electrode Material for Organic Rechargeable Batteries, Minami Kato, Daisuke Ogi, Masaru Yao, Yohji Misaki, Chem. Lett., 42, 1556-1558 (2013).
  64. Pentakis-fused Tetrathiafulvalene System Extended by Cyclohexene-1,4-diylidenes: A New Positive Electrode Material for Rechargeable Batteries Utilizing Ten-electrons Redox, Minami Kato, Ken-ichiro Senoo, Masaru Yao, Yohji Misaki, J. Mater. Chem. A, 2, 6747-6754 (2014).
  65. Phase Diagram of Olivine NaxFePO4 (0<x<1), Jiechen Lu, Sai Cheong Chung, Shin-ichi Nishimura, Atsuo Yamada, Chem. Mater., 25, 4557-4565 (2013).
  66. Sodium manganese fluorosulfate with a triplite structure, Prabeer Barpanda, Chris D. Ling, Gosuke Oyama, Atsuo Yamada, Acta Cryst., B69, 584-588 (2013).
  67. Theoretical Analysis of De-Solvation of Lithium, Sodium, and Magnesium Cations to Oganic Electrolyte Solvents, Masaki Okoshi, Yuki Yamada, Atsuo Yamada, Hiromi Nakai, J. Electrochem. Soc., 160, A2160-A2165 (2013).
  68. Layered Na2RuO3 as a cathode material for Na-ion batteries Mao Tamaru, Xianfen Wang, Masashi Okubo, Atsuo Yamada, Electrochem. Commun., 33, 23-26 (2013).
  69. Electrode Properties of P2-Na2/3MnyyCo1-yO2 as Cathode Materials for Sodium-Ion Batteries, Xianfen Wang, Mao Tamaru, Masashi Okubo, Atsuo Yamada, J. Phys. Chem. C, 117, 15545-15551 (2013).
  70. Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries, Prabeer Barpanda, Guandong Liu, Chris D. Ling, Mao Tamaru, Maxim Avdeev, Sai-Cheong Chung, Yuki Yamada, Atsuo Yamada, Chem. Mater., 25, 3480-3487 (2013).
  71. Magnetic Structure of NaFePO4 Maricite and Triphylitte Polymorphs for Sodium-Ion Batteries, Maxim Avdeev, Zakiah Mohamed, Chris D. Ling, Jiechen Lu, Mao Tamaru, Atsuo Yamada, Prabeer Barpanda, Inorg. Chem., 52, 8685-8693 (2013).
  72. Revisiting the lithium iron borate (LiFeBO3) cathode system: Synthetic and electrochemical findings, Prabeer Barpanda, Yasunobu Yamashita, Sai-Cheong Chung, Yuki Yamada, Shin-ichi Nishimura, Atsuo Yamada, ECS Transactions, 50(24), 21-26 (2013).
  73. Splash combustion synthesis and exploration of alkali metal pyrophosphate (A2MP2O7; A = Li, Na) cathodes, Prabeer Barpanda, Tian Ye, Jiechen Lu, Yuki Yamada, Sai-Cheong Chung, Shin-ichi Nishimura, Masashi Okubo, Haoshen Zhou, Atsuo Yamada, ECS Transactions, 50(24), 71-77 (2013).
  74. Demonstration of Co3+/Co2+ Electrochemical Activity in LiCoBO3 Cathode at 4.0 V, Yasunobu Yamashita, Prabeer Barpanda, Yuki Yamada, Atsuo Yamada, ECS Electrochem. Lett., 2, A75-A77 (2013).
  75. Unusual stability of acetonitrile-based superconcentrated electrolytes for fast-charging lithium-ion batteries, Yuki Yamada, Keizo Furukawa, Keitaro Sodeyama, Keisuke Kikuchi, Makoto Yaegashi, Yoshitaka Tateyama, Atsuo Yamada, J. Am. Chem. Soc., 136, 5039-5046 (2014).
  76. Kröhnkite-type Na2Fe(SO4)2·H2O as a novel 3.25 V insertion compound for Na-ion batteries, Prabeer Barpanda, Gosuke Oyama, Chris D. Ling, Atsuo Yamada, Chem. Mater., 26, 1297-1299 (2014).
  77. Role of ligand-to-metal charge transfer in O3-type NaFeO2-NaNiO2 solid solution for enhanced electrochemical properties, Xianfen Wang, Guandong Liu, Tatsumi Iwao, Masashi Okubo, Atsuo Yamada, J. Phys. Chem. C, 118, 2970-2976 (2014).
  78. A superconcentrated ether electrolyte for fast-charging Li-ion batteries, Yuki Yamada, Makoto Yaegashi, Takeshi Abe, Atsuo Yamada, Chem. Commun., 49, 11194-11196 (2013).
  79. Magnetic structure and properties of the rechargeable battery insertion compound Na2FePO4F, Maxim Avdeev, Chris D. Ling, Thiam Tech Tan, Sean Li, Gosuke Oyama, Atsuo Yamada, Inorg. Chem., 53, 682-684 (2014).
  80. NaFe0.5Co0.5O2 as high energy and power positive electrode for Na-ion batteries, Hiroaki Yoshida, Naoaki Yabuuchi, Shinichi Komaba, Electrochem. Commun., 34, 60-63 (2013).
  81. A Comparative Study of LiCoO2 Polymorphs: Structural and Electrochemical Characterization of O2-, O3-, and O4-type Phases, Naoaki Yabuuchi, Yuta Kawamoto, Ryo Hara, Toru Ishigaki, Akinori Hoshikawa, Masao Yonemura, Takashi Kamiyama, Shinichi Komaba, Inorg. Chem., 52, 9131-9142 (2013).
  82. Phase Diagrams and Solvate Structures of Glyme and Na Salts Binary Mixtures, Toshihiko Mandai, Risa Nozawa, Seiji Tsuzuki, Kazuki Yoshida, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, The Journal of Physical Chemistry B, 117, 15072-15085 (2013).
  83. Morphology and surface structure of cubic BaTiO3 using first-principles Density Functional Theory, M. Nakayama, S. Hotta, T. Nakamura, T. Kasuga, J. Ceram. Soc. Jpn., 121, 611-613 (2013).
  84. An Efficient Rule-Based Screening Approach for Discovering Fast Lithium Ion Conductors Using Density Functional Theory and Artificial Neural Networks, R. Jalem, M. Nakayama, T. Kasuga, J. Mater. Chem. A, 2, 720-734 (2014).
  85. Fabrication and Electrochemical Performance of Lithium Polymer Battery Using Mesoporous Silica/Polymer Hybrid Electrolyte, M. Nakayama, T. Okajima, Y. Yamamoto, S. Baba, K. Iizuka, M. Nogami, D. Mochizuki, T. Kiguchi, S. Kuroki, J. Ceram. Soc. Jpn., 121, 723-729 (2013).
  86. A safe and high-rate negative electrode for sodium-ion batteries: Hard carbon in NaFSA-C1C3pyrFSA ionic liquid at 363 K, Atsushi Fukunaga, Toshiyuki Nohira, Rika Hagiwara, Koma Numata, Eiko Itani, Shoichiro Sakai, Koji Nitta, Shinji Inazawa, Journal of Power Sources, 246, 387-391 (2014).
  87. Pyrophosphate Na2FeP2O7 as a low-cost and high-performance positive electrode material for sodium secondary batteries utilizing an inorganic ionic liquid, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Yuki Orikasa, Yoshiharu Uchimoto, Journal of Power Sources, 246, 783-787 (2014).
  88. Cooperative H2 Activation at Ag Cluster/q-Al2O3 Dual Perimeter Sites: A DFT Study, H. Pussana, K. Shimizu, R. Fukuda, S. Namuangruk, T. Morikawa, M. Ehara, J. Phys. Chem. C., 118, 7996-8006 (2014).
  89. Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations, M. Ehara, R. Fukuda, C. Adamo, I. Ciofini, J. Comp. Chem., 34, 2498-2501 (2013).
  90. Theoretical Study of the Electronic Excitations of Free-base Porphyrin-Ar2 van der Waals Complexes, R. Fukuda, M. Ehara, J. Chem. Phys., 139, 074303-1-10 (2013).
  91. Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories, R. Fukuda, M. Ehara, Phys. Chem. Chem. Phys., 15, 17426-17434 (2013).
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  93. Electronic transitions in liquid amides studied by using attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations, Y. Morisawa, M. Yasunaga, R. Fukuda, M. Ehara, Y. Ozaki, J. Chem. Phys. 139, 154301-1-9 (2013).
  94. Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules, J. Seino, H. Nakai, J. Chem. Phys., 139, 034109 (15 pages) (2013).
  95. Superphenalenyl: Theoretical design of a p-conjugated planar hydrocarbon radical, Y. Ikabata, K.-y. Akiba, H. Nakai, Chem. Lett., 42, 1386-1387 (2013).
  96. Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties, M. Okoshi, P. Saparpakorn, Y. Takada, S. Hannongbua, H. Nakai, Bull. Chem. Soc. Jpn., 87, 267-273 (2014).
  97. Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein, T. Yoshikawa, M. Kobayashi, A. Fujii, H. Nakai, J. Phys. Chem. B, 117 , 5565-5573 (2013).
  98. Theoretical study on stability of lithium ion battery in charging process: Analysis based on partial charge and partial energy, Y. Yamauchi, H. Nakai, J. Electrochem. Soc., 160, A1364-A1368 (2013).
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  100. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation, Y. Nakajima, J. Seino, H. Nakai, J. Chem. Phys., 139, 244107 (13 pages) (2013).
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  102. Doping and Alloying in Atomically Precise Gold Nanoparticles, R. Jin, K. Nobusada, Nano Res., 7, 285-300 (2014).
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  104. Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction, A. Lyalin, A. Nakayama, K. Uosaki, T. Taketsugu, J. Phys. Chem. C, 117, 21359-21370 (2013).
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  111. DFT calculations for Au adsorption onto a reduced TiO2(110) surface with the coexistence of Cl, K. Tada, K. Sakata, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Mol. Phys., 112, 365-378 (2014).
  112. DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen, K. Tada, K. Sakata, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Chem. Phys. Lett., 579, 94-99 (2013).
  113. 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).
  114. Role of Tyrosine Residue in Methane Activation at the Dicopper Site of pMMO: A DFT Study, Yoshihito Shiota, Gergely Juhász, Kazunari Yoshizawa, Inorg. Chem., 52, 7907-7917 (2013).
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  116. Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode, Yuta Tsuji, Junya Koga, Kazunari Yoshizawa, Bull. Chem. Soc. Jpn., 86, 947-954 (2013).
  117. Facile N-H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Non-innocent PNP-Pincer Type Phosphaalkene Ligand, Yung-Hung Chang, Yumiko Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Fumiyuki Ozawa, J. Am. Chem. Soc., 135, 11791-11794 (2013).
  118. Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe(III) Complex: Crystallographic Evidence and DFT Studies, Zhao-Yang Li, Jing-Wei Dai, Yoshihito Shiota, Kazunari Yoshizawa, Shinji Kanegawa, Osamu Sato, Chem. Eur. J., 19, 12948-12952 (2013).
  119. Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species, Kazunari Yoshizawa, Bull. Chem. Soc. Jpn., 86, 1083-1116 (2013).
  120. Light-induced Spin-crossover Actuated Single-chain Magnet, Tao Liu, Hui Zheng, Soonchul Kang, Yoshihito Shiota, Shinya Hayami, Masaki Mito, Osamu Sato, Kazunari Yoshizawa, Shinji Kanegawa, Chunying Duan, Nature Commun., 4, 2826/1-6 (2013).
  121. Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin, Takayuki Semoto, Yuta Tsuji, Hiromasa Tanaka, Kazunari Yoshizawa, J. Phys. Chem. C, 117, 24830-24835 (2013).
  122. Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation, Tomoya Ishizuka, Shingo Ohzu, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima, Chem. Sci., 5, 1429-1436 (2014).
  123. Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis, Takashi Kamachi, Kazunari Yoshizawa, Org. Lett., 16, 472-475 (2014).
  124. Mechanism of N-H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I), Yung-Hung Chang, Yumiko Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Fumiyuki Ozawa, Organometallics, 33, 715-721 (2014).
  125. Theoretical study on the ionization of aniline in aqueous solutions, Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato, Chem. Phys. Lett., 584, 103-107 (2013).
  126. Theory and Efficient Computation of Differential Vibrational Spectra, Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
  127. 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).
  128. Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation, Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, Akihiro Morita, J. Phys. Chem. C, 118, 977-988 (2014).
  129. Real-Time Observation of the Destruction of Hydration Shells, Akira Yamakata, Eiji Soeta, Tatsuya Ishiyama, Masatoshi Osawa, Akihiro Morita, J. Am. Chem. Soc., 135, 15033-15039 (2013).
  130. Tip-Enhanced Raman Spectroscopy of 4,4′-Bipyridine and 4,4′-Bipyridine N, N’-Dioxide Adsorbed on Gold Thin Films, Izabela I. Rzeznicka, Hideyuki Horino, Nobuaki Kikkawa, Suguru Sakaguchi, Akihiro Morita, Satoshi Takahashi, Tadahiro Komeda, Hiroshi Fukumura, Taro Yamada, Maki Kawai, Surf. Sci., 617, 1-9 (2013).
  131. Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with Butanol, Suguru Sakaguchi Akihiro Morita, J. Phys. Chem. A, 117, 4602-4610 (2013).
  132. A Molecular Dynamics Study on Inner Pressure of Microbubbles in Liquid Argon and Water, Hideaki Takahashi, Akihiro Morita, Chem. Phys. Lett., 573, 35-40 (2013).
  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).