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

2019年度

    1. Dynamics of the Lattice Oxygen in a Ruddlesden-Popper-type Sr3Fe2O7-δ Catalyst during NO Oxidation, Kazuki Tamai, Saburo Hosokawa, Kenya Onishi, Chikara Watanabe, Kazuo Kato, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Catal., 10, 2528-2537 (2020).
    2. Isolated Platinum Atoms in Ni/γ-Al2O3 for Selective Hydrogenation of CO2 toward CH4, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, J. Phys. Chem. C, 123, 23446-23454 (2019).
    3. Sublimation-induced sulfur vacancies in MoS2 catalyst for one-pot synthesis of secondary amines, Yunrui Zhang, Yongjun Gao, Siyu Yao, Siwei Li, Hiroyuki Asakura, Kentaro Teramura, Haijun Wang, Ding Ma, ACS Catal., 9, 7967-7975 (2019).
    4. NOx oxidation and storage properties of a Ruddlesden-Popper type Sr3Fe2O7-δ-layered perovskite catalyst, Kazuki Tamai, Saburo Hosokawa, Hiroshi Okamoto, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 11, 26985-26993 (2019).
    5. Atomically Dispersed Pt1-Polyoxometalate Catalysts: How Does Metal-support Interaction Affect Stability and Hydrogenation Activity?, Bin Zhang, Geng Sun, Shipeng Ding, Hiroyuki Asakura, Jia Zhang, Philippe Sautet, Ning Yan, J. Am. Chem. Soc., 141, 8185-8197 (2019).
    6. Role of Bicarbonate Ions in Aqueous Solution as a Carbon Source for Photocatalytic Conversion of CO2 into CO, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Energy Materials, 2, 5397-5405 (2019).
    7. Self-Regeneration of Ni-Cu Alloy Catalyst during Three-Way Catalytic Reaction, Hiroyuki Asakura, Tetsuo Onuki, Saburo Hosokawa, Nozomi Takagi, Shigeyoshi Sakaki, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 21, 18816-18822 (2019).
    8. Low-temperature NOx Trapping on Alkali or Alkaline Earth Metal Modified TiO2 Photocatalyst, Kazuki Tamai, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 332, 76-82 (2019).
    9. CO and C3H6 Oxidation over Platinum-group Metal (PGM) Catalysts Supported on Mn-modified Hexagonal YbFeO3, Saburo Hosokawa, Shogo Matsumoto, Kenya Onishi, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 332, 183-188 (2019).
    10. Pt‐Co Alloy Nanoparticles on γ‐Al2O3 Support: Synergistic Effect between Isolated Electron‐rich Pt and Co for Purification of Automotive Exhaust, Katsutoshi Sato, Ayano Ito, Hiroyuki Tomonaga, Homare Kanematsu, Yuichiro Wada, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Katsutoshi Nagaoka, ChemPlusChem, 84, 447-456 (2019).
    11. Important Role of Strontium Atom on the Surface of Sr2KTa5O15 with a Tetragonal Tungsten Bronze Structure to Improve Adsorption of CO2 for Photocatalytic Conversion of CO2 by H2O, Sumika Yoshizawa, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Materials & Interfaces, 11, 37875-37884 (2019).
    12. Effective Driving of Ag-loaded Al-doped SrTiO3 under Irradiation at λ > 300 nm for the Photocatalytic Conversion of CO2 by H2O, Shuying Wang, Kentaro Teramura, Takashi Hisatomi, Kazunari Domen, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Applied Energy Materials, 3, 1468-1475 (2020).
    13. H2Oを電子源とする選択的なCO2の光還元, 寺村謙太郎,田中庸裕, セラミックス,54, 7-10 (2019).
    14. In Situ Spectroscopy-guided Engineering Rhodium Single-Atom Catalysts for CO Oxidation, Max J. Hülsey, Bing Zhang, Zhirui Ma, Hiroyuki Asakura, David N. Do, Wei Chen, Tsunehiro Tanaka, Pei Zhang, Zili Wu, Ning Yang, Nature Communications, 10, 1330 (10 pages) (2019).
    15. Effect of thermal aging on local structure and three-way catalysis of Cu/Al2O3, H. Yoshida, T. Hirakawa, H. Oyama, R. Nakashima, S. Hinokuma, M. Machida, The Journal of Physical Chemistry C, 123, 10469-10476 (2019).
    16. Thermal stabilization effects of Zr buffer layer on nanometric Rh overlayer catalyst formed on metal foil substrate, H. Yoshida, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida, Catalysis Science & Technology, 9, 2111-2117 (2019).
    17. A Comparative study on twc reactions over thin Rh films and supported Rh nanoparticles under lean conditions, H. Yoshida, R. Kakei, Y. Kuzuhara, S. Misumi, M. Machida, Catalysis Today, 332, 245-250 (2019).
    18. Deactivation mechanism of Pd/CeO2-ZrO2 three-way catalysts analyzed by chassis-dynamometer tests and in situ diffuse reflectance spectroscopy, M. Machida, A. Fujiwara, H. Yoshida, J. Ohyama, H. Asakura, S. Hosokawa, T. Tanaka, M. Haneda, A. Tomita, T. Miki, K. Iwashina, T. Endo, Y. Nakahara, S. Minami, N. Kato, Y. Hayashi, H. Goto, M. Hori, T. Tsuda, K. Miura, F. Kimata, K. Iwachido, ACS Catalysis, 9, 6415-6424 (2019).
    19. Shape control preparation of supported platinum nano-octahedra by ethylene treatment for enhancement of selective hydrogenation of cinnamaldehyde, J. Ohyama, S. Kato, M. Machida, A. Satsuma, Chemistry Letters, 48, 1203-1205 (2019).
    20. Enhanced Rh-anchoring on the composite metal phosphate Y0.33Zr2(PO4)3 in three-way catalysis, H. P. Buwono, Y. Omori, N. Shioya, H. Yoshida, S. Hinokuma, Y. Nagao, K. Iwashina, Y. Endo, Y. Nakahara, M. Machida, Catalysis Science & Technology, 9, 5447-5455 (2019).
    21. Thermostable Rh metal nanoparticles formed on Al2O3 by high-temperature H2 reduction and its impact on three-way catalysis, M. Machida, Y. Uchida, Y. Ishikawa, S. Hinokuma, H. Yoshida, J. Ohyama, Y. Nagao, Y. Endo, K. Iwashina, Y. Nakahara, The Journal of Physical Chemistry C, 123, 24584-24591 (2019).
    22. Multicomponent spinel oxide solid solutions: A possible alternative to platinum group metal three-way catalysts, T. Hirakawa, Y. Shimokawa, W. Tokuzumi, T. Sato, M. Tsushida, H. Yoshida, S. Hinokuma, J. Ohyama, M. Machida, ACS Catalysis, 9, 11763-11773 (2019).
    23. Asymmetric Aerobic Oxidation of Secondary Alcohols Catalyzed by Poly(N-vinyl-2-pyrrolidone)-stabilized Gold Clusters Modified with Cyclodextrin Derivatives, Koto Hirano, Shinjiro Takano, Tatsuya Tsukuda, Chem. Commun., 55, 15033-15036 (2019).
    24. Alkynyl-Protected Au22(C≡CR)18 Clusters Featuring New Interfacial Motifs and R-dependent Photoluminescence, Shun Ito, Shinjiro Takano, Tatsuya Tsukuda, J. Phys. Chem. Lett., 10, 6892-6896 (2019).
    25. Efficient and Selective Conversion of Phosphine-Protected (MAu8)2+ (M = Pd, Pt) Superatoms to Thiolate-Protected (MAu12)6+ or Alkynyl-Protected (MAu12)4+ Superatoms via Hydride Doping, Shinjiro Takano, Shun Ito, Tatsuya Tsukuda, J. Am. Chem. Soc., 141, 15994-16002 (2019).
    26. Robust, Highly Luminescent Au13 Superatoms Protected by N-Heterocyclic Carbenes, Mina R. Narouz, Shinjiro Takano, Paul A. Lummis, Tetyana I. Levchenko, Ali Nazemi, Sami Kaappa, Sami Malola, Goonay Yousefalizadeh, Larry A. Calhoun, Kevin G. Stamplecoskie, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen M. Crudden, J. Am. Chem. Soc., 141, 14997-15002 (2019).
    27. Stoichiometric Formation of Open-Shell [PtAu24(SC2H4Ph)18] via Spontaneous Electron Proportionation between [PtAu24(SC2H4Ph)18]2- and [PtAu24(SC2H4Ph)18]0, Megumi Suyama, Shinjiro Takano, Toshikazu Nakamura, Tatsuya Tsukuda, J. Am. Chem. Soc., 141, 14048-14051 (2019).
    28. Elucidating the Doping Effect on the Electronic Structure of Thiolate-Protected Silver Superatoms by Photoelectron Spectroscopy, Kuenhee Kim, Keisuke Hirata, Katsunosuke Nakamura, Hirokazu Kitazawa, Shun Hayashi, Kiichirou Koyasu and Tatsuya Tsukuda, Angew. Chem., Int. Ed., 58, 11637-11641 (2019).
    29. Structural Evolution of Iridium Oxide Cluster Anions IrnOm (n = 5-8) with Sequential Oxidation: Binding Mode of O Atoms and Ir Framework, Ryohei Tomihara, Kiichirou Koyasu, Toshiaki Nagata, Jenna W. J. Wu, Motoyoshi Nakano, Keijiro Ohshimo, Fuminori Misaizu, Tatsuya Tsukuda, J. Phys. Chem. C, 123, 15301-15306 (2019).
    30. Reduction-Resistant [Au25(cyclohexanethiolate)18]0 with an Icosahedral Au13 Core, Tsubasa Omoda, Shinjiro Takano, Tatsuya Tsukuda, Chem. Lett., 48, 885-887 (2019).
    31. Photoinduced Thermoionic Emission from [M25(SR)18] (M = Au, Ag) Revealed by Anion Photoelectron Spectroscopy, Keisuke Hirata, Kuenhee Kim, Katsunosuke Nakamura, Hirokazu Kitazawa, Shun Hayashi, Kiichirou Koyasu, Tatsuya Tsukuda, J. Phys. Chem. C, 123, 13174-13179 (2019).
    32. N-heterocyclic carbene-functionalized magic-number gold nanoclusters, Mina R. Narouz, Kimberly M. Osten, Phillip J. Unsworth, Renee W. Y. Man, Kirsi Salorinne, Shinjiro Takano, Ryohei Tomihara, Sami Kaappa, Sami Malola, Cao-Thang Dinh, J. Daniel Padmos, Kennedy Ayoo, Patrick J. Garrett, Masakazu Nambo, J. Hugh Horton, Edward H. Sargent, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen M. Crudden, Nat. Chem., 11, 419-425 (2019).
    33. Synthesis of trimetallic (HPd@M2Au8)3+ superatoms (M = Ag, Cu) via hydride-mediated regioselective doping to (Pd@Au8)2+, Haru Hirai, Shinjiro Takano, Tatsuya Tsukuda, ACS Omega, 4, 7070-7075 (2019).
    34. Electron Microscopic Observation of an Icosahedral Au13 Core in Au25(SePh)18 and Reversible Isomerization between Icosahedral and Face-Centered Cubic Cores in Au144(SC2H4Ph)60, R. Takahata, S. Yamazoe, Y. Maehara, K. Yamazaki, S. Takano, Wataru Kurashige, Y. Negishi, K. Gohara, T. Tsukuda, J. Phys. Chem. C, 124, 12, 6907-6912 (2020).
    35. Promotional Effect of La in the Three-Way Catalysis of La-Loaded Al2O3‑Supported Pd Catalysts (Pd/La/Al2O3), Yuan Jing, Takashi Toyao, Zen Maeno, Hiroyuki Asakura, Satoru Hiwasa, Shuhei Nagaoka, Hiroshi Kondoh, Ken-ichi Shimizu Kamachi, Ichigaku Takigawa, Ken-Ichi Shimizu, ACS Catal., 10, 1010-1023 (2020).
    36. Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data, Keisuke Suzuki, Takashi Toyao, Zen Maeno, Satoru Takakusagi, Ken-ichi Shimizu, Ichigaku Takigawa, ChemCatChem, 11, 4537-4547 (2019).
    37. Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces, Takashi Kamachi, Toshinobu Tatsumi, Takashi Toyao, Yoyo Hinuma, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken-ichi Shimizu, J. Phys. Chem. C, 123, 20988-20997 (2019).
    38. Mechanistic study of the selective hydrogenation of carboxylic acid derivatives over supported rhenium catalysts, Takashi Toyao, Kah Wei Ting, S. M. A. Hakim Siddiki, Abeda S. Touchy, Wataru Onodera, Zen Maeno, Hiroko Ariga-Miwa, Yasuharu Kanda, Kiyotaka Asakura, Ken-ichi Shimizu, Catal. Sci. Technol., 9, 5413-5424 (2019).
    39. Heterogeneous Pt and MoOx Co-Loaded TiO2 Catalysts for Low-Temperature CO2 Hydrogenation To form CH3OH, Takashi Toyao, Shingo Kayamori, Zen Maeno, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, ACS Catal., 9, 8187-8196 (2019).
    40. High-silica Hβ zeolite catalyzed methanolysis of triglycerides to form fatty acid methyl esters (FAMEs), Md. A. R. Jamil, Abeda Sultana Touchy, Sharmin Sultana Poly, Md. Nurnobi Rashed, S.M.A. Hakim Siddiki, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Fuel Processing Technology 197, 106204 (6 pages) (2020).
    41. Direct Phenolysis Reactions of Unactivated Amides into Phenolic Esters Promoted by a Heterogeneous CeO2 Catalyst, Md. Nurnobi Rashed, S. M. A. H. Siddiki, Abeda S. Touchy, Md. A. R. Jamil, Sharmin S. Poly, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Chem. Eur. J., 25, 10594-10605 (2019).
    42. Experimental and theoretical study of multinuclear indium-oxo clusters in CHA zeolite for CH4 activation at room temperature, Zen Maeno, Shunsaku Yasumura, Chong Liu, Takashi Toyao, Kenichi Kon, Akira Nakayama, Jun-ya Hasegawa, Ken-ichi Shimizu, Phys. Chem. Chem. Phys., 21, 13415-13427 (2019).
    43. Highly active and noble-metal-alternative hydrogenation catalysts prepared by dealloying Ni-Si intermetallic compounds, Wiyanti F. Simanullang, Hiroshi Itahara, Naoko Takahashi, Satoru Kosaka, Ken-ichi Shimizu, Shinya Furukawa, Chem. Commun., 55, 13999-14002 (2019).
    44. Extraordinarily large kinetic isotope effect on alkene hydrogenation over Rh-based intermetallic compounds, Shinya Furukawa, Pingping Yi, Yuji Kunisada, Ken-Ichi Shimizu, Sci. Technol. Adv. Mater., 20, 806-812 (2019).
    45. A Cu-Pd single-atom alloy catalyst for highly efficient NO reduction, Feilong Xing, Jaewan Jeon, Takashi Toyao, Ken-ichi Shimizu, Shinya Furukawa, Chem. Sci., 10, 8292-8298 (2019).
    46. Heterogeneous Additive-Free Hydroboration of Alkenes Using Cu-Ni/Al2O3: Concerted Catalysis Assisted by Acid-Base Properties and Alloying Effects, Shinya Furukawa, Mayuko Ieda, Ken-Ichi Shimizu, ACS Catalysis, 9, 5096-5103 (2019).
    47. Design of Pd-based pseudo-binary alloy catalysts for highly active and selective NO reduction, Jaewan Jeon, Ken-ichi Kon, Takashi Toyao, Ken-ichi Shimizu, Shinya Furukawa, Chemical Science, 10, 4148-4162 (2019).
    48. Low-Temperature Hydrogenation of CO2 to Methanol over Heterogeneous TiO2-Supported Re Catalysts, Kah Wei Ting, Takashi Toyao, S. M. A. H. Siddiki, Ken-ichi Shimizu, ACS Catalysis, 9, 3685-3693 (2019).
    49. Selective Transformations of Triglycerides into Fatty Amines, Amides, and Nitriles by using Heterogeneous Catalysis, Md. A. R. Jamil, S. M. A. Hakim Siddiki, Abeda Sultana Touchy, Md. Nurnobi Rashed, Sharmin Sultana Poly, Yuan Jing, Kah Wei Ting, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, ChemSusChem, 12, 3115-3125 (2019).
    50. NH3-SCR by monolithic Cu-ZSM-5 and Cu-AFX catalysts: Kinetic modeling and engine bench tests, Gen Shibata, Wataru Eijima, Ryutaro Koiwai, Ken-ichi Shimizu, Yuta Nakasaka, Yoshimitsu Kobashi, Yoshihiro Kubota, Masaru Ogura, Jin Kusaka, Catalysis Today, 332, 59-63 (2019).
    51. Micropore diffusivities of NO and NH3 in Cu-ZSM-5 and their effect on NH3-SCR, Yuta Nakasaka, Takumi Kanda, Ken-ichi Shimizu, Kenichi Kon, Gen Shibata, Takao Masuda, Catalysis Today, 332, 64-68 (2019).
    52. アンモニアSCR用Cu-ZSM-5触媒の定常反応モデルの構築, 永島渉, 小祝隆太郎, 柴田元, 小橋好充, 小川英之, 清水研一, 草鹿仁, 自動車技術会論文集, 50, 323-327 (2019).
    53. Bulk Vanadium Oxide versus Conventional V2O5/TiO2: NH3-SCR Catalysts Working at a Low Temperature Below 150 °C, Yusuke Inomata, Shinichi Hata, Makoto Mino, Eiji Kiyonaga, Keiichiro Morita, Kenji Hikino, Kazuhiro Yoshida, Hiroe Kubota, Takashi Toyao, Ken-ichi Shimizu, Masatake Haruta, Toru Murayama, ACS Catal., 9, 9327-9331 (2019).
    54. Catalytic production of alanine from waste glycerol, Yunzhu Wang, Shinya Furukawa, Song Song, Qian He, Hiroyuki Asakura, Ning Yan, Angew. Chem. Int. Ed., 59, 2289-2293 (2020).
    55. Identification of an Active NiCu Catalyst for Nitrile Synthesis from Alcohol, Yunzhu Wang, Shinya Furukawa, Ning Yan, ACS Catal., 9, 6681-6691 (2019).
    56. Enhanced Methane Activation on Diluted Metal-Metal Ensembles under an Electric Field: Breakthrough in Alloy Catalysis, Maki Torimoto, Shuhei Ogo, Danny Harjowinoto, Takuma Higo, Jeong Gil Seo, Shinya Furukawa, Yasushi Sekine, Chem. Commun., 55, 6693-6695 (2019).
    57. Na-Melt Synthesis of Fine Ni3Si Powders as a Hydrogenation Catalyst, Hiroshi Itahara, Wiyanti F. Simanullang, Naoko Takahashi, Satoru Kosaka, Shinya Furukawa, Inorg. Chem., 58, 5406-5409 (2019).
    58. Rh/Ce0.25Zr0.75O2 Catalyst for Steam Reforming of Propane at Low Temperature, L. Yu, K. Sato, K. Nagaoka, ChemCatChem, 11, 1472-1479 (2019).
    59. Isolated electron-rich Pt at the surface of Pt-Co alloy nanoparticles on γ-Al2O3 support: Synergistic effect between Pt and Co for exhaust purification, K. Sato, A. Ito, H. Tomonaga, H. Kanematsu, Y. Wada, H. Asakura, S. Hosokawa, T. Tanaka, T. Toriyama, T. Yamamamoto, S. Matsumura, K. Nagaoka, ChemPlusChem, 84, 447-456 (2019).
    60. Recyclable Rh-PVP nanoparticles catalyzed hydrogenation of benzoic acid derivatives and quinolines under solvent-free conditions, C. Chaudhari, H. Imatome, Y. Nishida, K. Sato, K. Nagaoka, Catal. Commun., 126, 55-60 (2019).
    61. Kinetics of ammonia synthesis over Ru/Pr2O3, K. Imamura, S. Miyahara, Y. Kawano, K. Sato, Y. Nakasaka, K. Nagaoka, J. Taiwan Inst. Chem. Eng., 105, 50-56 (2019).
    62. Preparation of Noble-metal Nanoparticles by Microwave-assisted Chemical Reduction and Evaluation as Catalysts for Nitrile Hydrogenation under Ambient Conditions, Y. Nishida, Y. Wada, C. Chaudhari, K. Sato, K. Nagaoka, J. Jpn. Petrol. Inst., 62, 220-227 (2019).
    63. Surface Dynamics for Creating Highly Active Ru Sites for Ammonia Synthesis: Accumulation of a Low-Crystalline, Oxygen-Deficient Nanofraction, K. Sato, S. Miyahara, Y. Ogura, K. Tsujimaru, Y. Wada, T. Toriyama, T. Yamamoto, S. Matsumura, K. Nagaoka, ACS Sustainable Chem. Eng., 8, 2726-2734 (2020).
    64. Pr2O3 Supported Nano‐layered Ruthenium Catalyzed Acceptorless Dehydrogenative Synthesis of 2‐Substituted Quinolines and 1,8‐Naphthyridines from 2‐Aminoaryl Alcohols and Ketones, C. Chaudhari, K. Sato, Y. Ogura, S. Miyahara, K. Nagaoka, ChemCatChem, 12, 2198-2202 (2020).
    65. PdAg Nanoparticles and Aminopolymer Confined within Mesoporous Hollow Carbon Spheres as an Efficient Catalyst for Hydrogenation of CO2 to Formate/Formic acid, Guoxiang Yang, Yasutaka Kuwahara, Shinya Masuda, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 8, 4437-4446 (2020).
    66. Construction of Hybrid MoS2 Phase Coupled with SiC Heterojunctions with Promoted Photocatalytic Activity for 4-Nitrophenol Degradation, Yuxiao Zhang, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Langmuir, 36, 1174-1182 (2020).
    67. A Hydrophobic Titanium Doped Zirconium-based Metal Organic Framework for Photocatalytic Hydrogen Peroxide Production in a Two-phase System, Xiaolang Chen, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita, Journal of Materials Chemistry A, 8, 1904-1910 (2020).
    68. Morphology-Controlled CoOx-decorated CeO2 Heterostructures: How the Crystal Plane Affects Catalytic Properties in Diesel Soot Combustion, Kohsuke Mori, Hirotaka Jida, Yasutaka Kuwahara, Hiromi Yamashita, Nanoscale, 12, 1779-1789 (2020).
    69. Engineering of Surface Environment of Pd Nanoparticle Catalysts on Carbon Support with Pyrene-thiol Ligands: Improved Activity, Selectivity, and Stability for Semi-hydrogenation of Alkynes, Takeharu Yoshii, Daiki Umemoto, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, ACS Applied Materials & Interface, 11, 37708-37719 (2019).
    70. Design of Pd-graphene-Au Nanorod Nanocomposite Catalyst for Boosting Suzuki-Miyaura Coupling Reaction by the Assist of Surface Plasmon Resonance, Takeharu Yoshii, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, The Journal of Physical Chemistry C, 123, 24575-24583 (2019).
    71. RuPd Alloy Nanoparticles Supported on Plasmonic HxMoO3-y for Efficient Photocatalytic Reduction of p-Nitrophenol, Haibo Yin, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, European Journal of Inorganic Chemistry, 2019, 3745-3752 (2019).
    72. PdAg Nanoparticles Supported on Resorcinol-Formaldehyde Polymers Containing Amine Groups: The Promotional Effect of Phenylamine Moieties on CO2 Transformation to Formic Acid, Shinya Masuda, Kohsuke Mori, Yasutaka Kuwahara, Hiromi Yamashita, Journal of Materials Chemistry A, 7, 16356-16363 (2019).
    73. Two-Phase System Utilizing Hydrophobic Metal-Organic Frameworks for Photocatalytic Synthesis of Hydrogen Peroxide, Yusuke Isaka, Yudai Kawase, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Angewandte Chemie International Edition, 58, 5402-5406 (2019).
    74. Enhanced Formic Acid Dehydrogenation by the Synergistic Alloying Effect of PdCo Catalysts Supported on Graphitic Carbon Nitride, Miriam Navlani-García, David Salinas-Torres, Kohsuke Mori, Yasutaka Kuwahara, Hiromi Yamashita, International Journal of Hydrogen Energy, 44, 28483-28493 (2019).
    75. Controlled Release of Hydrogen Isotope Compounds and Tunneling Effect in the Heterogeneously-Catalyzed Formic Acid Dehydrogenation, Kohsuke Mori, Yuya Futamura, Shinya Masuda, Hisayoshi Kobayashi, Hiromi Yamashita, Nature Communications, 10, 4094-4104 (2019).
    76. Ultra-low loading of Ru clusters over graphitic carbon nitride: a drastic enhancement in photocatalytic hydrogen evolution activity, Kohsuke Mori, Ryo Osaka, Kohei Naka, Daisuke Tatsumi, Hiromi Yamashita, ChemCatChem, 11, 1963-1969 (2019).
    77. PdAg Nanoparticles within Core-Shell Structured Zeolitic Imidazolate Framework as a Dual Catalyst for Formic Acid-based Hydrogen Storage/Production, Meicheng Wen, Kohsuke Mori, Yuya Futamura, Yasutaka Kuwahara, Mirim Navlani-Garacia, Taicheng An, Hiromi Yamashita, Scientific Report, 9, 15675-15685 (2019).
    78. アモルファスNi-Ti合金を出発原料とする多孔質Ni触媒の開発と水素キャリア分子からの水素製造への応用, 桑原泰隆, 安岡佑, 野﨑安衣, 大道徹太郎, 森浩亮, 山下弘巳, 鉄と鋼(Tetsu to Hagané), 105, 893-899 (2019).
    79. Ti Cluster-alkylated Hydrophobic MOFs for Photocatalytic Production of Hydrogen Peroxide in Two-Phase Systems, Yudai Kawase, Yusuke Isaka, Yasutaka Kuwahara, Kohsuke Mori, Hiromi Yamashita, Chemical Communications, 55, 6743-6746 (2019).
    80. Spectroscopic Determination of the Site in MFI Zeolite where Cobalt(I) Performs Two-Electron Reduction of O2 at Room Temperature, A. Oda, Y. Mamenari, T. Ohkubo, Y. Kuroda, J. Phys. Chem. C, 123, 17842-17854 (2019).
    81. Quantum Chemical Computation Driven Development of Cu-Shell-Ru-Core Nanoparticle Catalyst for NO Reduction Reaction, J. Ohyama, J. Shibano, A. Satsuma, R. Fukuda, Y. Yamamoto, S. Arai, T. Shishido, H. Asakura, S. Hosokawa, T. Tanaka, J. Phys. Chem. C, 123, 20251-20256 (2019).
    82. Identification of active sites in CO oxidation over Pd/Al2O3 catalyst, K. Murata, E. Eleeda, J. Ohyama, Y. Yamamoto, S. Arai, A. Satsuma, Phys. Chem. Chem. Phys., 21, 18128-18137 (2019).
    83. Structure-Activity Relationship of Iron Oxides for NO reduction in the presence of C3H6, CO, and O2, K. Ueda, J. Ohyama, K. Sawabe, A. Satsuma, Chem. Eur. J., 25, 13964-13971 (2019).
    84. Exploiting Metal-Support Interactions to Tune the Redox Properties of Supported Pd Catalysts for Methane Combustion, K. Murata, D. Kosuge, J. Ohyama, Y. Mahara, Y. Yamamoto, S. Arai, A. Satsuma, ACS Catal., 10, 1381-1387 (2019).
    85. Removal of Surface Poisoning Improving Hydrogen Oxidation Performance of Pt Catalysts under Basic Conditions, J. Ohyama, K. Okubo, K. Ishikawa, T. Saida, Y. Yamamoto, S. Arai, A. Satsuma, ACS Appl. Energy Mater., 3, 1854-1859 (2020).
    86. Gas-Phase Synthesis of Morphology-Controlled Pt Nanoparticles and Their Impact on Cinnamaldehyde Hydrogenation, S. Kato, J. Ohyama, M. Machida, A. Satsuma, Catal. Sci. Technol., 9, 2097-2102 (2019).
    87. Effect of Zeolite Topology on Cu Active Site Formation for NO Direct Decomposition, Y. Ohata, T. Nishitoba, T. Yokoi, T. Moteki, M. Ogura, Bulletin of the Chemical Society of Japan, 92, 1935-1944 (2019).
    88. Reductive Cycloisomerization of Diynes by Supported Palladium Catalysts and Subsequent [4+2] Cycloaddition Leading to Cyclohexene Derivatives, H. Miura, Y. Tanaka, K. Nakahara, T. Shishido, ChemCatChem, 12, 455-458 (2019).
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    193. Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube, K. Otake, K. Otsubo, T. Komatsu, S. Dekura, J. M. Taylor, R. Ikeda, K. Sugimoto, A. Fujiwara, Y. Nanba, T. Ishimoto, M. Koyama, C. Chou, A. Sakti, Y. Nishimura, H. Nakai, H. Kitagawa, Nature Commun., 11, 843 (7 pages) (2020).
    194. Density-Funtional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface, A. W. Sakti, C.-P. Chou, and H. Nakai, ACS Omega, 5, 6862-6871 (2020).
    195. Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential, M. Fujinami, R. Kageyama, J. Seino, H. Nakai, Chem. Phys. Lett., 748, 137358 (5 pages) (2020).
    196. 分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法による表面反応シミュレーション:Pt(111)表面上のプロトン拡散, 中井浩巳, 西村好史, Aditya Wibawa Sakti, Tanabat Mudchimo, 周建斌, 表面と真空, 62, 486-491 (2019).
    197. 触媒担体の格子酸素が関わるNO-CO反応の理論的解析, 藤代天佑, 大越昌樹, 中井浩巳, J. Comput. Chem. Jpn., 18, 139-141 (2019).
    198. インフォマティクス手法を活用した結合エネルギー密度解析の開発, 中村海里, 清野淳司, 中井浩巳, J. Comput. Chem. Jpn., 18, 152-155 (2019).
    199. ペロブスカイト太陽電池材料におけるポーラロン形成の量子的分子動力学シミュレーション, 浦谷浩輝, 周建斌, 中井浩巳, J. Comput. Chem. Jpn., 18, 142-144 (2019).
    200. カチオン性イリジウム触媒を用いた均一系触媒反応における相対論効果, 髙島千波, 五十幡康弘, 栗田久樹, 高野秀明, 柴田高範, 中井浩巳, J. Comput. Chem. Jpn., 18, 136-138 (2019).
    201. Electrode Polarization Effects on Interfacial Kinetics of Ionic Liquid at Graphite Surface: An Extended Lagrangian-based Constant Potential Molecular Dynamics Simulation Study, T. Inagaki, M. Nagaoka, Journal of Computational Chemistry, 40, 2131-2145 (2019).
    202. Vibrational Spectroscopy in Solution Through Perturbative Ab Initio Molecular Dynamics Simulations, C. Bistafa, Y. Kitamura, M. Martins-Costa, M. Nagaoka, M. Ruiz-Lopez, Journal of Chemical Theory and Computaion, 15, 4615-4622 (2019).
    203. Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire Extinguishing Electrolyte: Formation of Pure Inorganic Layer in Highly Salt Concentration, A. Bouibes, N. Takenaka, S. Saha, M. Nagaoka, The Journal of Physical Chemistry Letters, 10, 5949-5955 (2019).
    204. Theoretical Analysis of Electrode-dependent Interfacial Structures on Hydrate-melt Electrolytes, N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, M. Nagaoka, A. Yamada, Journal of Chemical Physics, 152, 124706 (5 pages) (2020).
    205. Free-energy analysis of the hydration and cosolvent effects on the β-sheet aggregation through all-atom molecular dynamics simulation, Keiichi Masutani, Yu Yamamori, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 150, 145101 (14 pages) (2019).
    206. Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method, Yoshiki Ishii, Naoki Yamamoto, Nobuyuki Matubayasi, J. Chem. Theory Comput., 15, 2896-2912 (2019).
    207. Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 150, 204502 (6 pages) (2019).
    208. Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions, Keisuke Mizuta, Yoshiki Ishii, Kang Kim, Nobuyuki Matubayasi, Soft Matter, 15, 4380-4390 (2019).
    209. Consistency of geometrical definitions of hydrogen bonds based on the two-dimensional potential of mean force with respect to the time correlation in liquid water over a wide range of temperatures, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Mol. Liq., 294, 111603 (6 pages) (2019).
    210. Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus, Hodaka Mori, Nobuyuki Matubayasi, J. Chem. Phys., 151, 114904 (14 pages) (2019).
    211. Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending, Naoya Tomoshige, Hideyuki Mizuno, Tatsuya Mori, Kang Kim, Nobuyuki Matubayasi, Sci. Rep., 9, 19514 (13 pages) (2019).
    212. Self-Consistent Scheme Combining MD and Order‑N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids, Yoshiki Ishii, Nobuyuki Matubayasi, J. Chem. Theory Comput., 16, 651-665 (2020).
    213. Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations, Kazuo Yamada, Nobuyuki Matubayasi, Macromolecules, 53, 775-788 (2020).
    214. Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface, K. Tada, T. Maruyama, H. Koga, M. Okumura, S. Tanaka, Molecules, 24, 505 (22 pages) (2019).
    215. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach, Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Chemical Physics Letters, 724, 115-121 (2019).
    216. Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments, H. Koga, A. Hayashi, Y. Ato, K. Tada, S. Hosokawa, T. Tanaka, M. Okumura, Catalysis Today, 332, 236-244 (2019).
    217. Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts, Kohei Tada, Hiroaki Koga, Yoshinori Ato, Akihide Hayashi, Mitsutaka Okumura, Shingo Tanaka, Molecular Physics, 117, 2251-2259 (2019).
    218. Facile NO-CO elimination over zirconia-coated Cu(110) surfaces: Further evidence from DFT+U calculations, H. Koga, A. Hayashi, Y. Ato, K. Tada, S. Hosokawa, T. Tanaka, M. Okumura, Applied Surface Science, 145252 (11 pages) (2020).
    219. Activation of Methane at Metal-Support Interface of Ni4-CeO2(111) Catalyst: A Theoretical Study, R. K. Singha, Y. Tsuji, M. H. Mahyuddin, K. Yoshizawa, J. Phys. Chem. C., 123, 9788-9798 (2019).
    220. Prediction of the Glass Transition Temperatures of Linear Homo/Heteropolymers and Cross-linked Epoxy Resins, Chisa Higuchi, Dragos Horvath, Gilles Marcou, Kazunari Yoshizawa, Alexandre Varnek, ACS Appl. Polym. Mater., 1, 1430-1442 (2019).
    221. Lithium-Richest Phase of Lithium Tetrelides Li17/Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride, Y. Tsuji, W. Hashimoto, K. Yoshizawa, Bull. Chem. Soc. Jpn., 92, 1154-1169 (2019).
    222. Mechanistic Insights into Methane Oxidation by Molecular Oxygen under Photoirradiation: Controlled Radical Chain Reactions, Y. Hori, T. Abe, Y. Shiota, K. Yoshizawa, Bull. Chem. Soc. Jpn., 92, 1840-1846 (2019).
    223. Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex, Takumi Nakanishi, Yuta Hori, Hiroyasu Sato, Shuqi Wu, Atsushi Okazawa, Norimichi Kojima, Takashi Yamamoto, Yasuaki Einaga, Shinya Hayami, Yusuke Horie, Hajime Okajima, Akira Sakamoto, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato, J. Am. Chem. Soc., 141, 14384-14393 (2019).
    224. Role of Amino-Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO, M. Miyanishi, T. Abe, Y. Hori, Y. Shiota, K. Yoshizawa, Inorg. Chem., 58, 12280-12288 (2019).
    225. Real-Space Observation of Far- and Near-Field-Induced Photolysis of Molecular Oxygen on a Ag(110) Surface by Visible Light, C. Lin, K. Ikeda, Y. Shiota, K. Yoshizawa, T. Kumagai, J. Chem. Phys., 151, 144705 (7 pages) (2019).
    226. Theoretical Study on the Electronic Structure of Heavy Alkali Metal Suboxides, Y. Tsuji, M. Hori, K. Yoshizawa, Inorg. Chem., 59, 1340-1354 (2020).
    227. Room-Temperature Activation of Methane and Direct Formations of Acetic Acid and Methanol on Zn-ZSM-5 Zeolite, Muhammad Haris Mahyuddin, Seiya Tanaka, Yoshihito Shiota, Kazunari Yoshizawa, Bull. Chem. Soc. Jpn., 93, 345-354 (2020).
    228. Numerical simulation method for Brownian particles dispersed in incompressible fluids, H. Yoshida, T. Kinjo, H. Washizu, Chem. Phys. Lett., 737, 1368092 (5 pages) (2019).
    229. Molecular dynamics analysis of adsorption process of anti-copper-corrosion additives to the copper surface, K. Nishikawa, H. Akiyama, K. Yagishita, H. Washizu, Jurnal Tribologi, 21, 63-81 (2019).
    230. First-Principles Study of Na-Ion Battery Performance and Reaction Mechanism of Tin Sulfide as Negative Electrode, H. Kotaka, H. Momida, A. Kitajou, S. Okada, T. Oguchi, Chem. Rec., 19, 811-816 (2019).
    231. First-Principles Study of X-Ray Absorption Spectra in NaFeSO4F for Exploring Na-Ion Battery Reactions, H. Momida, A. Kitajou, S. Okada, T. Oguchi, J. Phys. Soc. Jpn., 88, 124709 (6 pages) (2019).
    232. Significant Role of Oxygen Redox Reaction with O2-Release in Li-Excess Cation-Disordered Rock-Salt Cathodes Li2+2xMn1-xTi1-xO4: First-Principles Calculations, M. Hamaguchi, H. Momida, T. Oguchi, Electrochimica Acta, 330, 135286 (8 pages) (2019).
    233. Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds, K. Nakatani, H. Sato, R. Fukuda, Chemical Physics Letters, 741, 137072 (6 pages) (2020).
    234. Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element, N. Takagi, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki, J. Phys. Chem. A, 123, 7021-7033 (2019).
    235. First-principles approach to the first step of metal-phosphine bond formation to synthesize alloyed quantum dots using dissimilar metal precursor, J. Nagakubo, T. Nishihashi, K. Mishima, K. Yamashita, Chem. Phys., 528, 110512 (8 pages) (2019).
    236. Application of Accelerated Long-range Corrected Exchange Functional [LC-DFT(2Gau)] to Periodic Boundary Condition Systems: CO Adsorption on Cu(111) Surface, K. Mishima, M. Kaneko, J-W. Song, H. Kawai, K. Yamashita, K. Hirao, Journal of Chemical Physics, 152, 104105 (7 pages) (2020).

2018年度

    1. Local Structure Study of Lanthanide Elements by X-ray Absorption Near Edge Structure Spectroscopy, Hiroyuki Asakura, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, Chem. Rec., 19, 1420–1431 (2019).
    2. Necessary and Sufficient Conditions for the Successful Three-Phase Photocatalytic Reduction of CO2 by H2O over Heterogeneous Photocatalysts, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 20, 8423-8431 (2018), correction 20, 20733 (2018).
    3. Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO2 adsorption on Ag-loaded Ga2O3, Yasuro Kojima, Wataru Ota, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Tohru Sato, Chemical Physics Letters, 715, 239-243 (2019).
    4. Photocatalytic Conversion of Carbon Dioxide over A2BTa5O15 (A = Sr, Ba; B = K, Na) Using Ammonia as an Efficient Sacrificial Reagent, Zeai Huang, Sumika Yoshizawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Sustainable Chemistry & Engineering, 6, 8247-8255 (2018).
    5. A nanoLDH catalyst with high CO2 adsorption capability for photo-catalytic reduction, Yasuaki Tokudome, Megu Fukui, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Tsunehiro Tanaka, Masanori Takemoto, Reo Katsura, Masahide Takahashi, Journal of Materials Chemistry A: Materials for Energy and Sustainability, 6, 9684-9690 (2018).
    6. Metal-dependent support effects of oxyhydride-supported Ru, Fe, Co catalysts for ammonia synthesis, Y. Tang, Y. Kobayashi, N. Masuda, Y. Uchida, H. Okamoto, T. Kageyama, S. Hosokawa, F. Loyer, K. Mitsuhara, K. Yamanaka, Y. Tamenori, C. Tassel, T. Yamamoto, T. Tanaka, H. Kageyama, Adv. Energy Mater., 8, 1801772 (9pages) (2018).
    7. Effect of Cr species on photocatalytic stability during the conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, The Journal of Physical Chemistry C, 123, 2894-2899 (2019).
    8. Effect of thickness of chromium hydroxide layer on Ag cocatalyst surface for highly selective photocatalytic conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Sustainable Chemistry & Engineering, 7, 2083-2090 (2019).
    9. Efficient oxygen storage property of Sr-Fe mixed oxide as automotive catalyst support, Kosuke Beppu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Mater. Chem. A, 7, 1013-1021 (2018).
    10. Development of Rh-Doped Ga2O3 Photocatalysts for Reduction of CO2 by H2O as an Electron Donor at more than 300 nm Wavelength, Soichi Kikkawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, J. Phys. Chem. C, 122, 21132-21139 (2018).
    11. Pd/SrFe1-xTixO3-δ as Environmental Catalyst: Purification of Automotive Exhaust Gases, Kosuke Beppu, Akito Demizu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, ACS Appl. Mater. Interfaces, 10, 22182-22189 (2018).
    12. Striking Oxygen-Release/Storage Properties of Fe-Site-Substituted Sr3Fe2O7−δ, Kosuke Beppu, Saburo Hosokawa, Akito Demizu, Yudai Oshino, Kazuki Tamai, Kazuo Kato, Kenji Wada, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 122, 11186-11193 (2018).
    13. Recent progress in photocatalytic conversion of carbon dioxide over gallium oxide and its nanocomposites, Huang Zeai, Kentaro Teramura, Saburo Hosokawa, Hiroyuki Asakura, Tsunehiro Tanaka, Current Opinion in Chemical Engineering, 20, 114-121 (2018).
    14. Redox Dynamics of Pd Supported on CeO2-ZrO2 during Dynamic Oxygen Storage/Release Cycles Analyzed by Time-Resolved In Situ Reflectance Spectroscopy, H. Yoshida, R. Kakei, A. Fujiwara, Y. Uchida, M. Machida, The Journal of Physical Chemistry C, 122, 28173-28181 (2018).
    15. In Situ Time-Resolved Redox Dynamics of Pd Catalysts under Oscillating A/F Conditions, H. Yoshida, R. Kakei, A. Fujiwara, A. Tomita, T. Miki, M. Machida, Topics in Catalysis, 62, 345-350 (2019).
    16. High Turnover Frequency CO-NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles, H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida, The Journal of Physical Chemistry C, 123, 6080-6089 (2019).
    17. Abstraction of I Atom from CH3I by Gas-Phase Aun- (n =1-4) via Reductive Activation of the C–I Bond, S. Muramatsu, K. Koyasu, T. Tsukuda, ACS Omega, 3, 16874-16881 (2018).
    18. Superior Base Catalysis of Group 5 Hexametalates [M6O19]8- (M = Ta, Nb) over Group 6 Hexametalates [M6O19]2- (M = Mo, W), S. Hayashi, N. Sasaki, S. Yamazoe, T. Tsukuda, J. Phys. Chem. C, 122, 29398-29404 (2018).
    19. Photoelectron Spectroscopy of Molecular Anion of Alq3: An Estimation of Reorganization Energy for Electron Transport in the Bulk, T. Yanase, R. Nakanishi, S. Muramatsu, K. Koyasu, H. Yoshida, T. Nagata, T. Tsukuda, ACS Omega, 3, 15200-15204 (2018).
    20. Interconversions of Structural Isomers of [PdAu8(PPh3)8]2+ and [Au9(PPh3)8]3+ Revealed by Ion Mobility Mass Spectrometry, K. Hirata, P. Chakraborty, A. Nag, S. Takano, K. Koyasu, T. Pradeep, T. Tsukuda, J. Phys. Chem. C, 122, 23123-23128 (2018).
    21. Hydride-Mediated Controlled Growth of a Bimetallic (Pd@Au8)2+ Superatom to a Hydride-Doped (HPd@Au10)3+ Superatom, S. Takano, H. Hirai, S. Muramatsu, T. Tsukuda, J. Am. Chem. Soc., 140, 12314-12317 (2018).
    22. Hydride-Doped Gold Superatom (Au9H)2+: Synthesis, Structure, and Transformation, S. Takano, H. Hirai, S. Muramatsu, T. Tsukuda, J. Am. Chem. Soc., 140, 8380-8383 (2018).
    23. An Au25(SR)18 Cluster with a Face-Centered Cubic Core, T. Omoda, S. Takano, S. Yamazoe, K. Koyasu, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 122, 13199-13204 (2018).
    24. Collision-Induced Dissociation of Undecagold Clusters Protected by Mixed Ligands [Au11(PPh3)8X2]+ (X = Cl, C≡CPh), R. Tomihara, K. Hirata, H. Yamamoto, S. Takano, K. Koyasu, T. Tsukuda, ACS Omega, 3, 6237-6242 (2018).
    25. Prominent hydrogenation catalysis of a PVP-stabilized Au34 superatom provided by doping a single Rh atom, S. Hasegawa, S. Takano, S. Yamazoe, T. Tsukuda, Chem. Commun., 54, 5915-5918 (2018).
    26. Gold Ultrathin Nanorods with Controlled Aspect Ratios and Surface Modifications: Formation Mechanism and Localized Surface Plasmon Resonance, R. Takahata, S. Yamazoe, K. Koyasu, K. Imura, T. Tsukuda, J. Am. Chem. Soc., 140, 6640-6647 (2018).
    27. Size-dependent Polymorphism in Aluminum Carbide Cluster Anions AlnC2: Formation of Acetylide-Containing Structures, K. Tsuruoka, K. Koyasu, S. Hirabayashi, M. Ichihashi, T. Tsukuda, J. Phys. Chem. C, 122, 8341-8347 (2018).
    28. Au25-loaded BaLa4Ti4O15 Water-splitting Photocatalyst with Enhanced Activity and Durability Produced Using New Chromium Oxide Shell Formation Method, W. Kurashige, R. Kumazawa, D. Ishii, R. Hayashi, Y. Niihori, S. Hossain, L. V. Nair, T. Takayama, A. Iwase, S. Yamazoe, T. Tsukuda, A. Kudo, Y. Negishi, J. Phys. Chem. C, 122, 13669-13681 (2018).
    29. Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys, Takashi Toyao, Keisuke Suzuki, Shoma Kikuchi, Satoru Takakusagi, Ken-ichi Shimizu, Ichigaku Takigawa, The Journal of Physical Chemistry C, 122, 8315-8326 (2018).
    30. Acceptorless dehydrogenative coupling reactions with alcohols over heterogeneous catalysts, S. M. A. Hakim Siddiki, Takashi Toyao, Ken-ichi Shimizu, Green Chemistry, 20, 2933-2952 (2018).
    31. Catalytic NO-CO Reactions over La-Al2O3 Supported Pd: Promotion Effect of La, Takashi Toyao, Yuan Jing, Kenichi Kon, Tomoharu Hayama, Shuhei Nagaoka, Ken-ichi Shimizu, Chemistry Letters, 47, 1036-1039 (2018).
    32. Design of Interfacial Sites between Cu and Amorphous ZrO2 Dedicated to CO2-to-Methanol Hydrogenation, Shohei Tada, Shingo Kayamori, Tetsuo Honma, Hiromu Kamei, Akane Nariyuki, Kenichi Kon, Takashi Toyao, Ken-Ichi Shimizu, Shigeo Satokawa, ACS Catalysis, 8, 7809-7819 (2018).
    33. Remarkable Enhancement in Hydrogenation Ability by Phosphidation of Ruthenium: Specific Surface Structure Having Unique Ru Ensembles, Shinya Furukawa, Yukihiko Matsunami, Ikutaro Hamada, Yasushi Hashimoto, Yasushi Sato, Takayuki Komatsu, ACS Catalysis, 8, 8177-8181 (2018).
    34. The Catalytic Reduction of Carboxylic Acid Derivatives and CO2 by Metal Nanoparticles on Lewis-Acidic Supports, Takashi Toyao, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, The Chemical Record, 18, 1374-1393 (2018).
    35. Acceptorless Dehydrogenative Synthesis of Pyrimidines from Alcohols and Amidines Catalyzed by Supported Pt Nanoparticles, Sharmin S. Poly, S. M. A. H. Siddiki, Abeda S. Touchy, Kah Wei Ting, Takashi Toyao, Zen Maeno, Yasuharu Kanda, Ken-ichi Shimizu, ACS Catalysis, 8, 11330-11341 (2018).
    36. Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces, Yoyo Hinuma, Takashi Toyao, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken-ichi Shimizu, The Journal of Physical Chemistry C, 122, 29435-29444 (2018).
    37. Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base, Pussana Hirunsit, Takashi Toyao, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Masahiro Ehara, ChemPhysChem, 19, 2848-2857 (2018).
    38. Oxidant free conversion of alcohols to nitriles over Ni-based catalysts, Yunzhu Wang, Shinya Furukawa, Zhang Zhang, Laura Torrente-Murciano, Saif A. Khan, Ning Yan, Catal. Sci. Technol., 9, 86-96 (2019).
    39. High-silica Hβ Zeolites for Catalytic Hydration of Hydrophobic Epoxides and Alkynes in Water, Sharmin S. Poly, S. M. A. H. Siddiki, Abeda S. Touchy, Shunsaku Yasumura, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Journal of Catalysis, 368, 145-154 (2018).
    40. Esterification of Tertiary Amides by Alcohols Through C-N Bond Cleavage over CeO2, Takashi Toyao, Md. Nurnobi Rashed, Yoshitsugu Morita, Takashi Kamachi, S. M. A. Hakim Siddiki, Md. A. Ali, A. S. Touchy, Kenichi Kon, Zen Maeno, Kazunari Yoshizawa, Ken-ichi Shimizu, ChemCatChem, 11, 449-456 (2019).
    41. Lewis Acid Catalysis of Nb2O5 for Reactions of Carboxylic Acid Derivatives in the Presence of Basic Inhibitors, S. M. A. Hakim Siddiki, Md. Nurnobi Rashed, Md. A. Ali, Takashi Toyao, Pussana Hirunsit, Masahiro Ehara, Ken-ichi Shimizu, ChemCatChem, 11, 383-396 (2019).
    42. Au-Ag Nanoflower Catalysts with Clean Surfaces for Alcohol Oxidation, Yoshiro Imura, Ryota Akiyama, Shinya Furukawa, Ryota Kan, Clara Morita-Imura, Takayuki Komatsu, Takeshi Kawai, Chem. Asian J., 14, 547-552 (2019).
    43. N-Methylation of Amines and Nitroarenes with Methanol Using Heterogeneous Platinum Catalysts, Md. Anisur R. Jamil, Abeda S. Touchy, Md. Numobi Rashed, Kah Wei Ting, S. M. A. H. Siddiki, Takashi Toyao, Zen Maeno, Ken-ichi Shimizu, Journal of Catalysis, 371, 47-56 (2019).
    44. Combined Theoretical and Experimental study on Alcoholysis of Amides on CeO2 Surface: A Catalytic Interplay between Lewis Acid and Base Sites, T. Kamachi, SMA H. Siddiki, Y. Morita, Md. N. Rashed, K. Kon, T. Toyao, K. Shimizu, K. Yoshizawa, Catal. Today, 303, 256-262 (2018).
    45. Influence of the Crystal Structure of Titanium Oxide on the Catalytic Activity of Rh/TiO2 in Steam Reforming of Propane at Low Temperature, Lin Yu, Katsutoshi Sato, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Katsutoshi Nagaoka, Chem. Eur. J., 24, 8742-8746 (2018).
    46. Hydrogenation of Nitriles to Secondary Imines over Rh-PVP Catalyst under Mild conditions, Y. Nishida, C. Chaudhari, H. Imatome, K. Sato, K. Nagaoka, Chem. Lett., 47, 938-940 (2018).
    47. A Ru/La0.5Pr0.5O1.75 catalyst for low-temperature ammonia synthesis, Y. Ogura, K. Tsujimaru, K. Sato, S. Miyahara, T. Toriyama, T. Yamamoto, S. Matsumura, K. Nagaoka, ACS Sustainable Chem. Eng., 6, 17258-17266 (2018).
    48. Photocatalystic chemoselective cleavage of C-O bonds under hydrogen gas- and acid-free conditions, K. Imamura, H. Kato, Y. Wada, K. Makabe, A. Onda, A. Tanaka, H. Kominami, K. Sato, K. Nagaoka, Chem. Commun., 54, 7298-7301 (2018).
    49. Combined Theoretical and Experimental Studies of CO Oxidation on PdRu Nanoalloy, Nor Diana Zulkifli, Takayoshi Ishimoto, Katsutoshi Sato, Takaaki Eboshi, Katsutoshi Nagaoka, Michihisa Koyama, Appl. Catal. A: General, 568, 176-182 (2018).
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    148. First-principles Study of ZnSnAs2-Based Dilute Magnetic Semiconductors, Hidetoshi Kizaki, Yoshitada Morikawa, Jpn. J. Appl. Phys., 57, 020306 (4 pages) (2018).
    149. Negative dielectric constant of water confined in nanosheets, A. Sugahara, Y. Ando, S. Kajiyama, K. Yazawa, K. Gotoh, M. Otani, M. Okubo, A. Yamada, Nature Communications, 10, 850 (7 pages) (2018).
    150. A General Representation Scheme for Crystalline Solids Based on Voronoi-Tessellation Real Feature Values and Atomic Property Data, Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki, J. Sci. Tech. Adv. Mater., 19, 231-242 (2018).
    151. First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways, Atsushi Ishikawa, Yoshitaka Tateyama, J. Phys. Chem. C, 122, 17378-17388 (2018).
    152. Liquid electrolyte informatics using an exhaustive search with linear regression, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada, Phys. Chem. Chem. Phys., 20, 22585-22591 (2018).
    153. Topologically Disordered Mesophase at Topmost Surface of Crystalline Ice between 120 and 200 K, Toshiki Sugimoto, Yuji Otsuki, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, Yoshiyasu Matsumoto, Phys. Rev. B, 99, 121402 (7 pages) (2019).
    154. Molecular Structure and Vibrational Spectra at Water/Poly(2-methoxyethylacrylate) and Water/Poly(methyl methacrylate) Interfaces: A Molecular Dynamics Simulation Study, Sho Kishinaka, Akihiro Morita, Tatsuya Ishiyama, J. Chem. Phys., 150, 044707 (15 pages) (2019).
    155. Origin of the Overpotential for the Oxygen Evolution Reaction on a Well-defined Graphene Electrode Probed by in situ Sum Frequency Generation Spectroscopy, Qiling Peng, Jiafeng Chen, Hengxing Ji, Akihiro Morita, Shen Ye, J. Am. Chem. Soc., 140, 15548-15571 (2018).
    156. Surface-Restructuring Differences between Polyrotaxanes and Random Copolymers in Aqueous Environment, Aimin Ge, Lin Qiao, Ji-Hun Seo, Nobuhiko Yui, Shen Ye, Langmuir, 34, 12463-12470 (2018).
    157. Metamaterials-Enhanced Infrared Spectroscopic Study of Nanoconfined Molecules by Plasmonics-Nanofluidics Hydrid Device, Thu Le, Akihiro Morita, Kazuma Mawatari, Takehiko Kitamori, Takuo Tanaka, ACS Photonics, 5, 3179-3188 (2018).
    158. Electrolyte and Temperature Effects on Third-Order Susceptibility in Sum Frequency Generation Spectroscopy of Aqueous Salt Solutions, Tatsuya Joutsuka, Akihiro Morita, J. Phys. Chem. C, 122, 11407-11413 (2018).
    159. Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols, Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, Francesco Paesani, ACS Photonics, 4, 1629-1644 (2018).
    160. Singularity-Free Constraint on Molecular Dynamics beyond Lagrange Multiplier, Tomonori Hirano, Lin Wang, Akihiro Morita, Mol. Sim., 44, 965-972 (2018).
    161. Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study, Lin Wang, Liang Xin, Tatsuya Ishiyama, Qiling Peng, Shen Ye, Akihiro Morita, Acta Phys. Chim. Sin., 34, 1124-1135 (2018).
    162. A simple and effective solution to the constrained QM/MM simulations, Hideaki Takahashi, Hiroyuki Kambe, Akihiro Morita, J. Chem. Phys., 148, 134119 (9 pages) (2018).
    163. Hydrated Ion Clusters in Hydrophobic Liquid: Equilibrium Distribution, Kinetics and Implications, Lingjian Wang, Nobuaki Kikkawa, Akihiro Morita, J. Phys. Chem. B, 122, 3562-3571 (2018).
    164. Electrochemical Infrared Spectroscopy, Shen Ye, Compendium of Surface and Interface Analysis, 79-85 (2018).
    165. Molecular Dynamics Study of Structure and Vibrational Spectra at Zwitterionoic Lipid/Aqueous KCl, NaCl, and CaCl2 Solution Interfaces, Tatsuya Ishiyama, Shinnosuke Shirai, Tomoaki Okumura, Akihiro Morita, J. Chem. Phys., 148, 222801 (12 pages) (2018).
    166. Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery, C.-P. Chou, A. W. Sakti, Y. Nishimura, H. Nakai, Chem. Rec., 19, 746-757 (2019).
    167. Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation method, M. Tarumi, H. Nakai, Chem. Phys. Lett., 700, 149-155 (2018).
    168. Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation, Y. Ikabata, R. Aiba, T. Iwanade, H. Nishizawa, F. Wang, H. Nakai, J. Chem. Phys., 148, 184110 (12 pages) (2018).
    169. RAQET: Large-scale two-component relativistic quantum chemistry program package, M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai, J. Comput. Chem., 39, 2333-2344 (2018).
    170. Fractional-occupation-number based divide-and-conquer coupled-cluster theory, T. Yoshikawa, H. Nakai, Chem. Phys. Lett., 712, 184-189 (2018).
    171. Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study, H. Nakai, M. Inamori, Y. Ikabata, Q. Wang, J. Phys. Chem. A, 122, 8905-8910 (2018).
    172. Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method, N. Komoto, T. Yoshikawa, J. Ono, Y. Nishimura, H. Nakai, J. Chem. Theory Comput., 15, 1719-1727 (2019).
    173. Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density, J. Seino, R. Kageyama, M. Fujinami, Y. Ikabata, H. Nakai, J. Chem. Phys., 148, 247105 (13 pages) (2018).
    174. Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum, M. Hayami, J. Seino, H. Nakai, Int. J. Quant. Chem., 118, e25640 (15 pages) (2018).
    175. A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials, C. Bistafa, Y. Kitamura, M. T. C. Martins-Costa, M. Nagaoka, M. F. Ruiz-Lopez, J. Chem. Theor. Comp., 14, 3262-3271 (2018).
    176. Red Moon Methodology Compatible with Quantum Mechanics/Molecular Mechanics Framework: Application to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System, Takuya Fujie, Norio Takenaka, Yuichi Suzuki, Masataka Nagaoka, The Journal of Chemical Physics, 149, 044113 (8 pages) (2018).
    177. Concentration Effect of Fluoroethylene Carbonate on Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries, Amine Bouibes, Norio Takenaka, Takuya Fujie, Kei Kubota, Shinichi Komaba, Masataka Nagaoka, ACS Applied Materials & Interfaces, 10, 28525-28532 (2018).
    178. Atomistic Chemical Computation of Olefin Polymerization Reaction Catalyzed by (Pyridylamido)hafnium(IV) Complex: Application of Red Moon Simulation, K. Matsumoto, M. Takayanagi, Y. Suzuki, N. Koga, M. Nagaoka, J. Comp. Chem., 40, 421-429 (2019).
    179. Crucial Role of Electron Transfer from Interfacial Molecules in Negative Potential Shift of Au Electrode Immersed in Ionic Liquid, Taichi Inagaki, Norio Takenaka, Masataka Nagaoka, Physical Chemistry Chemical Physics, 20, 29362-29373 (2018).
    180. QM/MM法を組み合わせたRed Moon法によるSEI膜形成シミュレーション,藤江拓哉, 竹中規雄, 長岡正隆,Journal of Computer Chemistry, Japan, 18, 29-37 (2019).
    181. Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules, Norio Takenaka, Masataka Nagaoka, The Chemical Record, 19, 799-810 (2019).
    182. Selective Sorting of Polymers with Different Terminal Groups Using Metal-Organic Frameworks, B. Le Ouay, C. Watanabe, S. Mochizuki, M. Takayanagi, M. Nagaoka, T. Kitao, T. Uemura, Nature Communications, 9, 3635 (8 pages) (2018).
    183. Microscopic Origin of Different Hydration Pattern of Paranitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method, C. Bistafa, Y. Kitamura, M. Nagaoka, S. Canuto, J. Phys. Chem. B, 122, 9202-9209 (2018).
    184. Free-Energy Analysis of Peptide Binding in Lipid Membrane Using All-Atom Molecular Dynamics Simulation Combined with Theory of Solutions, Tomoko Mizuguchi, Nobuyuki Matubayasi, J. Phys. Chem. B, 122, 3219-3229 (2018).
    185. The Excess Chemical Potential of Water at the Interface with a Protein from End Point Simulations, Bin W. Zhang, Di Cui, Nobuyuki Matubayasi, Ronald M. Levy, J. Phys. Chem. B, 122, 4700-4707 (2018).
    186. Statistical thermodynamic foundation for mesoscale aggregation in ternary mixtures, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 20, 13777-13784 (2018).
    187. Structure and permeability of ionomers studied by atomistic molecular simulation combined with the theory of solutions in the energy representation, Tomonori Kawakami, Isamu Shigemoto, Nobuyuki Matubayasi, J. Chem. Phys., 148, 214903 (14 pages) (2018).
    188. How do hydrogen bonds break in supercooled water?: Detecting pathways not going through saddle point of two-dimensional potential of mean force, Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 148, 244501 (8 pages) (2018).
    189. Free-energy analysis of physisorption on solid-liquid interface with the solution theory in the energy representation, Naoki Yamamoto, Ippei Nakakuki, Nobuyuki Matubayasi, J. Chem. Phys., 149, 014504 (10 pages) (2018).
    190. Resin filling into nano-sized pore on metal surface analyzed by all-atom molecular dynamics simulation over a variety of resin and pore sizes, Hodaka Mori, Nobuyuki Matubayasi, Polymer, 150, 360-370 (2018).
    191. The mechanism of salt effects on starch gelatinization from a statistical thermodynamic perspective, Thomas W. J. Nicol, Noriyuki Isobe, James H. Clark, Nobuyuki Matubayasi, Seishi Shimizu, Food Hydrocolloids, 87, 593-601 (2019).
    192. Statistical thermodynamics of regular solutions and solubility parameters, Seishi Shimizu, Nobuyuki Matubayasi, J. Mol. Liq., 273, 626-633 (2019).
    193. Refining evERdock: Improved selection of good protein-protein complex models achieved by MD optimization and use of multiple conformations, Ai Shinobu, Kazuhiro Takemura, Nobuyuki Matubayasi, Akio Kitao, J. Chem. Phys., 149, 195101 (10 pages) (2018).
    194. Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach, Eva Pluhařová, Pavel Jungwirth, Nobuyuki Matubayasi, Ondrej Marsalek, J. Chem. Theory Comput., 15, 803-812 (2019).
    195. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3(0001) surface, Kohei Tada, Hiroaki Koga, Hiroaki Sakurai, Shingo Tanaka, Yoshinori Ato, Akihide Hayashi, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Applied Surface Science, 465, 1003-1013 (2019).
    196. Theoretical study of correlations between structures and catalytic activities in polymer-stabilized Au nano cluster catalysts, Yoshinori Ato, Akihide Hayashi, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Journal of Computational Chemistry, 40, 222-228 (2018).
    197. Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Akihide Hayashi, Yoshinori Ato, Takashi Kawakami, Shusuke Yamanaka, E-Journal of Surface Science and Nanotechnology, 16, 267-273 (2018).
    198. 金属表面に担持した酸化物超薄膜のNO-CO反応活性 –密度汎関数計算による新規触媒の検討–,古賀裕明, 多田幸平, 林亮秀, 安渡佳典, 奥村光隆,Journal of Computer Chemistry, Japan, 18, 1-8 (2019).
    199. Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka, Chem. Phys. Lett., 701, 103-108 (2018).
    200. Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst, Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, E-Journal of Surface Science and Nanotechnology, 16, 242-246 (2018).
    201. Clarification of the interaction between Au atoms and the anatase TiO2(112) surface using density functional theory, Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka, Surf. Sci., 670, 23-32 (2018).
    202. Aerobic Oxidation of Alkanes on Icosahedron Gold Nanoparticles, A. Staykov, T. Miwa, and K. Yoshizawa, J. Catal., 364, 141-153 (2018).
    203. Adsorption and Activation of Methane on the (110) Surface of Rutile-Type Metal Dioxides, Y. Tsuji, K. Yoshizawa, J. Phys. Chem. C, 122, 15359-15381 (2018).
    204. Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts, M. Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Kazunari Yoshizawa, Acc. Chem. Res., 51, 2382-2390 (2018).
    205. Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species, M. Haris Mahyuddin, Takahiro Tanaka, Aleksandar Staykov, Yoshihito Shiota, Kazunari Yoshizawa, Inorg. Chem., 57, 10146-10152 (2018).
    206. Effects of Electron-Phonon Coupling on Quantum Interference in Polyenes, Y. Tsuji, K. Yoshizawa, J. Chem. Phys., 149, 134115 (15 pages) (2018).
    207. DFT Exploration of Active Site Motifs in Methane Hydroxylation by Ni-ZSM-5 Zeolite, M. Haris Mahyuddin, Kazunari Yoshizawa, Catal. Sci. Tech., 8, 5875-5885 (2018).
    208. Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface, K. Yoshizawa, H. Murata, H. Tanaka, Langmuir, 34, 14428-14438 (2018).
    209. Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water, C. Higuchi, H. Tanaka, K. Yoshizawa, J. Comput. Chem., 40, 164-171 (2019).
    210. Cupric-superoxide complex that induces a catalytic aldol reaction-type C-C bond formation, Tsukasa Abe, Yuta Hori, Yoshihito Shiota, Takehiro Ohta, Yuma Morimoto, Hideki Sugimoto, Takashi Ogura, Kazunari Yoshizawa, Shinobu Itoh, Commun. Chem., 2, 12 (7 pages) (2019).
    211. Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite, Yuta Tsuji, Yasuhiro Kitamura, Masao Someya, Toshihiko Takano, Michio Yaginuma, Kohei Nakanishi, Kazunari Yoshizawa, ACS Omega, 4, 4491-4504 (2019).
    212. Coarse-grained model for spring friction study of micron-scale iron by smoothed particle hydrodynamics, Le Van Sang, A. Yano, S. Fujii, N. Sugimura, H. Washizu, EPL (Europhys. Lett.) 122, 2, 26004 (2018).
    213. Smoothed particle hydrodynamics study of friction of the coarse-grained α-Al2O3/α-Al2O3 and α-Fe2O3/α-Fe2O3 contacts in behavior of the spring interfacial potential, Le Van Sang, A. Yano, A. Isohashi, N. Sugimura, H. Washizu, Trib. Intl., 135, 296-304 (2019).
    214. First-Principles Study on Cathode Properties of Li2MTiO4 (M = V, Cr, Mn, Fe, Co, and Ni) with Oxygen Deficiency for Li-Ion Batteries, Motoyuki Hamaguchi, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 87, 044805 (8 pages) (2018).
    215. 第一原理計算を用いた硫化スズ電極のNaイオン電池性能評価と放電機構解明, 小鷹浩毅,籾田浩義,喜多條鮎子,岡田重人,小口多美夫,J. Comput. Chem. Jpn., 18, 78-83 (2019).
    216. A Theoretical Study on the Charge and Discharge States of Na-ion Battery Cathode Material, Na1+xFePO4F, Chikashi Shinagawa, Yusuke Morikawa, Shin-ichi Nishimura, Hiroshi Ushiyama, Atsuo Yamada, Koichi Yamashita, J. Comp. Chem., 40, 239-248 (2018).
    217. Li and Na Interaction with Ti2C-MXene: A First-Principle Calculation, Shunsuke Kurahashi, Saeid Arabnejad, Hiroshi Ushiyama, Koichi Yamashita, J. Comput. Chem. Jpn,, 18, 84-94 (2019).
    218. Mechanisms of NO-CO Reaction over Highly Dispersed Cuprous Oxide on γ-Alumina Catalyst Using Metal-Support Interfacial Site in the Presence of Oxygen: Similarities to and Difference from Biological Systems, R. Fukuda, S. Sakai, N. Takagi, M. Matsui, M. Ehara, S. Hosokawa, T. Tanaka, S. Sakaki, Catalysis Science & Technology, 8, 3833-3845 (2018).
    219. Electronic Origin of Catalytic Nitric Oxide Reduction upon Small Rhodium and Copper Clusters, R. Fukuda, Journal of Computational Chemistry Japan, 18, 95-101 (2019).
    220. Quantum Chemical Study on the High Pressure Effect for [4+4] Retrocycloaddition of Anthracene Cyclophane Photodimer, R. Fukuda, K. Nakatani, Journal of Physical Chemistry C, 123, 4493-4501 (2019).
    221. Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism, N. Takagi, K. Ishimura, H. Miura, T. Shishido, R. Fukuda, M. Ehara, S. Sakaki, ACS Omega, 4, 2596- 2609 (2019).
    222. Electronic Processes in NO Dimerization on Ag and Cu Clusters: DFT and MRMP2 Studies, N. Takagi, M. Nakagaki, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki, J. Comput. Chem., 40, 181-190 (2019).
    223. Reactions of a Silylyne Complex with Aldehydes: Formation of W-Si-O-C Four-Membered Metallacycles and Their Metathesis-Like Fragmentation, T. Yoshimoto, H. Hashimoto, N. Takagi, S. Sakaki, N. Hayakawa, T. Matsuo, H. Tobita, Chem. Eur. J., 25, 3795-3798 (2019).
    224. 担持金属触媒のための軌道–バンド間相互作用解析と埋め込みクラスターモデルの開発,松井正冬,榊茂好,Journal of Computer Chemistry, Japan, 18, 49-63 (2019).

2017年度

    1. Effects of the Structure of the Rh3+ Modifier on Photocatalytic Performances of an Rh3+/TiO2 Photocatalyst under Irradiation of Visible Light, Sho Kitano, Masaaki Sadakiyo, Kenichi Kato, Miho Yamauchi, Hiroyuki Asakuura, Tsunehiro Tanaka, Kenji Hashimoto, Hiroshi Kominami, Appl. Catal. B, 205, 340-346 (2017).
    2. Visible Light-Induced Water Splitting in an Aqueous Suspension of a Plasmonic Au/TiO2 Photocatalyst with Metal Co-Catalysts, Atsuhiro Tanaka, Kentaro Teramura, Saburo Hosokawa, Hiroshi Kominami, Tsunehiro Tanaka, Chemical Science, 8, 2574-2580 (2017).
    3. Flux method fabrication of potassium rare-earth tantalates for CO2 photoreduction using H2O as an electron donor, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Catalysis Today, 300, 173-182 (2018).
    4. Efficient photocatalytic carbon monoxide production from ammonia and carbon dioxide by the aid of artificial photosynthesis, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Chemical Science, 8, 5797-5801 (2017).
    5. CO2 capture, storage, and conversion using a praseodymium-modified Ga2O3 photocatalyst, Zeai Huang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Journal of Materials Chemistry A, 5, 19351-19357 (2017).
    6. Highly selective photocatalytic conversion of CO2 by water over Ag-loaded SrNb2O6 nanorods, Rui Pang, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Applied Catalysis B: Environmental, 218, 770-778 (2017).
    7. Selective Reduction of NO over Cu/Al2O3: Enhanced Catalytic Activity by Infinitesimal Loading of Rh on Cu/Al2O3 Molecular Catalysis, Saburo Hosokawa, Kazuya Matsuki, Kyoko Tamaru, Yudai Oshino, Hirofumi Aritani, Hiroyuki Asakura, Kentaro Teramura, Tsunihiro Tanaka, Molecular Catalysis, 442, 74-82 (2017).
    8. Drastic improvement in the photocatalytic activity of Ga2O3 modified with Mg-Al layered double hydroxide for the conversion of CO2 in water, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Shotaro Kidera, Soichi Kikkawa, Saburo Hosokawa, Hiroyuki Asakura, Tsunehiro Tanaka, Sustainable Energy Fuels, 1, 1740-1747 (2017).
    9. Oxygen Storage Property and Chemical Stability of SrFe1-xTixO3-δ with Robust Perovskite Structure, Akito Demizu, Kosuke Beppu, Saburo Hosokawa, Kazuo Kato, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 121, 19358-19364 (2017).
    10. Enhanced Oxygen Release-Storage Property of Pd-Loaded Sr3Fe2O7-δ, Kosuke Beppu, Saburo Hosokawa, Takuya Shibano, Akito Demizu, Kazuo Kato, Kenji Wada, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 19, 14107-14113 (2017).
    11. Visible-Light Selective Photooxidation of Aromatic Hydrocarbons via Ligand-to-Metal Charge Transfer Transition on Nb2O5, Kazuki Tamai, Kazuho Murakami, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 121, 22854-22861 (2017).
    12. A feasibility study of “range-extended” EXAFS measurement at the Pt L3-edge of Pt/Al2O3 in the presence of Au2O3, Hiroyuki Asakura, Naomi Kawamura, Masaichiro Mizumaki, Kiyofumi Nitta, Kenji Ishii, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, J. Anal. At. Spectrom., 33, 84-89 (2018).
    13. Role of lattice oxygen and oxygen vacancy sites in platinum group metal catalysts supported on Sr3Fe2O7-δ for NO-selective reduction, Kosuke Beppu, Saburo Hosokawa, Hiroyuki Asakura, Kentaro Teramura, Tsunehiro Tanaka, Catal. Sci. Technol., 8, 147-153 (2018).
    14. Enhancement of CO Evolution by Modification of Ga2O3 with Rare-earth Elements for the Photocatalytic Conversion of CO2 by H2O, Hiroyuki Tatsumi, Kentaro Teramura, Zeai Huang, Zheng Wang, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Langmuir, 33, 13929-13935 (2017).
    15. Sodium Cation Substitution in Sr2KTa5O15 toward Enhancement of Photocatalytic Conversion of CO2 Using H2O as an Electron Donor, Zeai Huang, Sumika Yoshizawa, Kentaro Teramura, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, ACS Omega, 2, 8187-8197 (2017).
    16. Modification of Ga2O3 by an Ag-Cr core-shell cocatalyst enhances photocatalytic CO evolution for the conversion of CO2 by H2O, Rui Pang, Kentaro Teramura, Hiroyuki Tatsumi, Hiroyuki Asakura, Saburo Hosokawa, Tsunehiro Tanaka, Chem. Commun., 54, 1053-1056 (2018).
    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).
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    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).
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    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).
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    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).
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    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).
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    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).
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    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).
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    78. Glucose Isomerization Using Alkali Metal and Alkaline Earth Metal Titanates, J. Ohyama, Y. Zhang, J. Ito, A. Satsuma, ChemCatChem, 9, 2864-2868 (2017).
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    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).
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    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).
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    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).
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    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).
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    123. The Effect of Anion-Sublattice Structure on the Displacement Reaction in Copper Sulfide Cathodes of Rechargeable Magnesium Batteries, Y. Tashiro, K. Taniguchi, H. Miyasaka, Chemistry Letters, 46, 1240-1242 (2017).
    124. Magneto-ionic phase control in a quasi-layered donor/acceptor metal-organic framework by means of a Li-ion battery system, K. Taniguchi, K. Narushima, K. Yamagishi, N. Shito, W. Kosaka, H. Miyasaka, Japanese Journal of Applied Physics, 56, 060307 (4 pages) (2017).
    125. Na-Excess Cation-Disordered Rocksalt Oxide: Na1.3Nb0.3Mn0.4O2, Kei Sato, Masanobu Nakayama, Alexey M. Glushenkov, Takahiro Mukai, Yu Hashimoto, Keisuke Yamanaka, Masashi Yoshimura, Toshiaki Ohta, Naoaki Yabuuchi, Chemistry of Materials, 29, 5043-5047 (2017).
    126. Effect of Nanosizing on Reversible Sodium Storage in NaCrO2 Electrode, Yuka Tsuchiya, Alexey Glushenkov, Naoaki Yabuuchi, ACS Applied Nano Materials, 1, 364-370 (2018).
    127. All-Solid-State Na/S Batteries with a Na3PS4 Electrolyte Operating at Room Temperature, N. Tanibata, M. Deguchi, A. Hayashi, M. Tatsumisago, Chem. Mater., 29, 5232-5238 (2017).
    128. Characterization of Sulfur Nanocomposite Electrodes Containing Phosphorus Sulfide for High-Capacity All-Solid-State Na/S Batteries, N. Tanibata, H. Tsukasaki, M. Deguchi, S. Mori, A. Hayashi, M. Tatsumisago, Solid State Ionics, 311, 6-13 (2017).
    129. Preparation of Sodium Ion Conductive Na10GePxS12 Glass-ceramic Electrolytes, F. Tsuji, N. Tanibata, A. Sakuda, A. Hayashi, M. Tatsumisago, Chem. Lett. 47, 13-15 (2018).
    130. Crystalline maricite NaFePO2 as a positive electrode material for sodium secondary batteries operating at intermediate temperature, Jinkwang Hwang, Kazuhiko Matsumoto, Yuki Orikasa, Misaki Katayama, Yasuhiro Inada, Toshiyuki Nohira, Rika Hagiwara, Journal of Power Sources, 377, 80-86 (2017).
    131. Electrochemical sodiation-desodiation of maricite NaFePO4 in ionic liquid electrolyte, Jinkwang Hwang, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Electrochemistry, 85, 675-679 (2017).
    132. Physicochemical and electrochemical properties of K[N(SO2F)2]-[N-methyl-N-propylpyrrolidinium] [N(SO2F)2] Ionic Liquids for Potassium-Ion Batteries, Takayuki Yamamoto, Kazuhiko Matsumoto, Rika Hagiwara, Toshiyuki Nohira, The Journal of Physical Chemistry C, 121, 18450-18458 (2017).
    133. Structural and electrochemical properties of hard carbon negative electrodes for sodium secondary batteries using the Na[FSA]-[C3C1pyrr][FSA] ionic liquid electrolyte, Takayuki Yamamoto, Tetsuji Yamaguchi, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochemistry, 85, 391-396 (2017).
    134. Electrochemical performance of Na2Ti3O7/C negative electrode in ionic liquid electrolyte for sodium secondary batteries, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwra, Journal of Power Sources, 354, 10-15 (2017).
    135. Thermal, physical, and electrochemical properties of Li[N(SO2F)2]-[1-Ethyl-3-methylimidazolium] [N(SO2F)2] Ionic Liquid Electrolytes for Li Secondary Batteries Operated at Room and Intermediate Temperatures, Kazuhiko Matsumoto, Erisa Nishiwaki, Takafumi Hosokawa, Shinya Tawa, Toshiyuki Nohira, Rika Hagiwara, The Journal of Physical Chemistry C, 121, 9209-9219 (2017).
    136. A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni), T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara, ChemCatChem, 9, 1222-1229 (2017).
    137. Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure, T. Yang, R. Fukuda, R. Cammi, M. Ehara, J. Phys. Chem. A, 121, 4363-4371 (2017).
    138. Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds, K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, D. Takeuchi, Chem. Lett., 46, 1372-1375 (2017).
    139. Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study, K. Bobuatong, H. Sakurai, M. Ehara, ChemCatChem, 9, 4490-4500 (2017).
    140. Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π‑Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion, K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, H. Masu, J. Org. Chem., 82, 12173-12180 (2017).
    141. Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions, T. Iwasaki, A. Fukuoka, W. Yokoyama, X. Min, I. Hisaki, T. Yang, M. Ehara, H. Kuniyasu, N. Kambe, Chem. Science, 9, 2195-2211 (2018).
    142. Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18, M. Ebina, T. Iwasa, Y. Harabuchi, T. Taketsugu, J. Phys. Chem. C, 122, 4097-4104 (2018).
    143. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries, Maxim Shishkin, Hirofumi Sato, Journal of Physics: Condensed Matter, 29, 215701 (12 pages) (2017).
    144. Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries, Kento Kasahara, Hiroshi Nakano, Hirofumi Sato, J. Phys. Chem. B, 121, 5293-5299 (2017).
    145. Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models, Yusuke Matsumi, Hiroshi Nakano, Hirofumi Sato, Chem. Phys. Lett., 681, 80-85 (2017).
    146. Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study, Kento Kasahara, Hirofumi Sato, Chem. Lett., 47, 311-314 (2018).
    147. Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study, Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, Hirofumi Sato, Chem. Mater., 30, 1257-1264 (2018).
    148. Dynamics theory for molecular liquids based on an interaction site model, Kento Kasahara, Hirofumi Sato, Phys. Chem. Chem. Phys., 19, 27917-27929 (2017).
    149. A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions, Ken Kajita, Hiroshi Nakano, Hirofumi Sato, Mol. Sim., 43, 997-1003 (2017).
    150. Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly, Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, Hirofumi Sato, Phys. Chem. Chem. Phys., 20, 7383-7386 (2018).
    151. A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule, Yoshihiro Matsumura, Satoru Iuchi, Hirofumi Sato, Phys. Chem. Chem. Phys., 20, 1164-1172 (2018).
    152. Theoretical approaches for dynamical ordering of biomolecular systems, Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, Ryo Akiyama, Biochimica et Biophysica Acta-General Subjects, 1862, 212-228 (2018).
    153. A reaction model on the self-assembly process of octahedron-shaped coordination capsules, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato, Phys. Chem. Chem. Phys., 19, 20338-20342 (2017).
    154. Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study, M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini, J. Comput. Chem., 38, 1084-1092 (2017).
    155. Core-Shell versus Other Structures in Binary Cu38-nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors, Nozomi Takagi, Kazuya Ishimura, Masafuyu Matsui, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki, J. Phys. Chem. C, 121, 10514-10528 (2017).
    156. Embedded cluster model for Al2O3 and AlPO4 surfaces using point charge and periodic electrostatic potential, Masafuyu Matsui, Shigeyoshi Sakaki, J. Phys. Chem. C, 121, 20242-20253 (2017).
    157. Desorption Dynamics of CO2 from Formate Decomposition on Cu(111), F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa, Chem. Comm., 53, 9222-9225 (2017).
    158. CO2 Adsorption on the Copper Surfaces: van der Waals Density Functional and TPD Studies, F. Muttaqien, Y. Hamamoto, I. Hamada, K. Inagaki, Y. Shiozawa, K. Mukai, T. Koitaya, S. Yoshimoto, J. Yoshinobu, Y. Morikawa, J. Chem. Phys., 147, 094702 (8 pages) (2017).
    159. First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination, Teruo Hirakawa, Yuta Uramoto, Susumu Yanagisawa, Takashi Ikeda, Kouji Inagaki, Yoshitada Morikawa, J. Phys. Chem. C, 121, 19904-19914 (2017).
    160. Mechanistic Analysis of Oxygen Vacancy Formation and Ionic Transport in Sr3Fe2O7-δ, Tadashi Ohta, Hidetoshi Kizaki, Yoshitada Morikawa, J. Phys. Chem. C, 122, 4172-4181 (2018).
    161. Hybrid Image Potential States in Molecular Overlayers on Graphene, S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, Y. Hamamoto, Phys. Rev. Materials, 1, 061001 (5 pages) (2017).
    162. Hybrid solvation models for bulk, interface, and membrane: reference interaction site methods coupled with density functional theory, Satomichi Nishihara, Minoru Otani, Physical Review B, 96, 115429 (6 pages) (2017).
    163. Oxygen redox in hexagonal layered NaxTMO3 (TM =4d elements) for high capacity Na ion batteries, M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Mater. Chem. A, 6, 3747-3753 (2018).
    164. Structure at the Air/Water Interface in the Presence of Phenol: A Study using Heterodyne-Detected Vibrational Sum Frequency Generation and Molecular Dynamics Simulation, Ryoji Kusaka, Tatsuya Ishiyama, Satoshi Nihonyanagi, Akihiro Morita, Tahei Tahara, Phys. Chem. Chem. Phys., 20, 3002-3009 (2017).
    165. Unveiling Subsurface Hydrogen-Bond Structure of Hexagonal Water Ice, Yuji Otsuki, Toshiki Sugimoto, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, Yoshiyasu Matsumoto, Phys. Rev. B, 96, 115405 (14 pages) (2017).
    166. Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers, Lin Wang, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. A, 121, 6687-6700 (2017).
    167. Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman and SFG Spectra of Ethanol, Lin Wang, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. A, 121, 6701-6712 (2017).
    168. A QM/MM Study on the Correlation between the Polarizations of π and σ Electrons in a Hydrated Benzene, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, Mol. Sim., 43, 1209-1217 (2017).
    169. Effect of Third-Order Susceptibility in Sum Frequency Generation Spectroscopy: Molecular Dynamics Study in Liquid Water, Tatsuya Joutsuka, Tomonori Hirano, Michiel Sprik, Akihiro Morita, Phys. Chem. Chem. Phys., 20, 3040-3053 (2017).
    170. Adsorption of organic carbonate solvents on a carbon surface probed by sum frequency generation (SFG) vibrational spectroscopy, Qiling Peng, Huijin Liu, Shen Ye, J. Electroanal. Chem., 800, 134-143 (2017).
    171. Electrochemistry of Oxygen at Ir Single Crystalline Electrodes in Acid, Jie Wei, Yong-Li Zheng, Zi-Yue Li, Mian-Le Xu, Yan-Xia Chen, Shen Ye, Electrochimica Acta, 246, 329-37 (2017).
    172. Theoretical and Experimental Examination on SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces, Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye, Akihiro Morita, Phys. Chem. Chem. Phys., 19, 8941-8961 (2017).
    173. Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach, Masahiko Nakano, Junji Seino, Hiromi Nakai, Int. J. Quant. Chem., 117, e25356 (9 pages) (2017).
    174. Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach, Masahiko Nakano, Ryota Nakamura, Junji Seino, Hiromi Nakai, Int. J. Quant. Chem., 117, e25366 (12 pages) (2017).
    175. Decomposition of Effective Exchange Integrals of Radical Dimers Using Bond Energy Density Analysis, Yasuhiro Ikabata, Hiromi Nakai, Chem. Lett., 46, 879-882 (2017).
    176. Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method, T. Oyama, Y. Ikabata, J. Seino, H. Nakai, Chem. Phys. Lett., 680, 37-43 (2017).
    177. Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals, Y. Ikabata, Q. Wang, T. Yoshikawa, A. Ueda, T. Murata, K. Kariyazono, M. Moriguchi, H. Okamoto, Y. Morita, H. Nakai, npj Quantum Materials, 2, 27 (7 pages) (2017).
    178. Electrocatalytic synthesis of ammonia by surface proton hopping, R. Manabe, H. Nakatsubo, A. Gondo, K. Murakami, S. Ogo, H. Tsuneki, M. Ikeda, A. Ishikawa, H. Nakai, Y. Sekine, Chem. Sci., 8, 5434-5439 (2017).
    179. Density functional theory analysis of elementary reactions in NOx reduction on Rh surfaces and Rh clusters, F. Deushi, A. Ishikawa, H. Nakai, J. Phys. Chem. C, 121, 15272-15281 (2017).
    180. Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions, M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, H. Nakai, J. Comput. Chem., 38, 2520-2527 (2017).
    181. Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2 chemical absorption in aqueous amine solution, A. W. Sakti, Y. Nishimura, H. Sato, H. Nakai, Bull. Chem. Soc. Jpn., 90, 1230-1235 (2017).
    182. Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tighit-binding calculations, Y. Nishimura, H. Nakai, J. Comput. Chem., 39, 105-116 (2017).
    183. Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis, A. Ishikawa, T. Doi, H. Nakai, J. Catal., 357, 213-222 (2017).
    184. Rigorous pKa estimation of amine species using density-functional tight-binding-based metadynamics simulations, A. W. Sakti, Y. Nishimura, H. Nakai, J. Chem. Theory Comput., 14, 351-356 (2017).
    185. Density-functional tight-binding molecular dynamics simulations of excess proton diffusion in ice Ih, ice Ic, ice III, and melted ice VI phases, A. W. Sakti, Y. Nishimura, C.-P. Chou, H. Nakai, J. Phys. Chem. A, 122, 33-40 (2017).
    186. Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 148, 114109 (8 pages) (2018).
    187. Theoretical analysis of carrier ion diffusion in superconcentrated electrolyte solutions for sodium-ion batteries, M. Okoshi, C.-P. Chou, H. Nakai, J. Phys. Chem. B, 122, 2600-2609 (2018).
    188. How seaweeds release the excess energy from sunlight to surrounding sea water, K. Koizumi, M. Hatakeyama, M. Boero, K. Nobusada, H. Hori, T. Misonou, S. Nakamura, Physical Chemistry Chemical Physics, 19, 15745-15753 (2017).
    189. A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System, Y. Suzuki, M. Nagaoka, The Journal of Chemical Physics, 146, 204102 (9 pages) (2017).
    190. Sequence-regulated Copolymerization based on Periodic Covalent Positioning of Monomers along One-dimensional Nanochannels, S. Mochizuki, N. Ogiwara, M. Takayanagi, M. Nagaoka, S. Kitagawa, T. Uemura, Nature Communications, 9, 329 (6 pages) (2018).
    191. Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by (Pyridylamido)hafnium (IV) Complex, K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, M. Nagaoka, Organometallics, 37, 343-349 (2018).
    192. Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte, N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka, J. Phys. Chem. C, 122, 2564-2571 (2017).
    193. Probing the Most Stable Isomer of Zirconium Bis(phenoxy-Imine) Cation: A Computational Investigation, S. Saha, M. Takayanagi, K. Matsumoto, S. K. Sankaran, Y. Tanaka, N. Koga, M. Nagaoka, The Journal of Physical Chemistry A, 122, 2198-2208 (2018).
    194. Relationship between Solvation Thermodynamics from IST and DFT Perspectives. Ronald M. Levy, Di Cui, Bin W. Zhang, Nobuyuki Matubayasi, J. Phys. Chem. B, 121, 3825-3841 (2017).
    195. Computing Conformational Free Energy Differences in Explicit Solvent: An Efficient Thermodynamic Cycle Using an Auxiliary Potential and a Free Energy Functional Constructed from the End Points, Robert C. Harris, Nanjie Deng, Ronald M. Levy, Ryosuke Ishizuka, Nobuyuki Matbayasi, J. Comput. Chem., 38, 1198-1208 (2017).
    196. Pseudomonas aeruginosa cytochrome c551 denaturation by five systematic urea derivatives that differ in the alkyl chain length, Shinya Kobayashi, Sotaro Fujii, Aya Koga, Satoshi Wakai, Nobuyuki Matubayasi, Yoshihiro Sambongi, Bioscience, Biotechnology, and Biochemistry, 81, 1274-1278 (2017).
    197. Interaction-component analysis of the effects of urea and its alkylated derivatives on the structure of T4-lysozyme, J. Chem. Phys., 146, 225103 (13 pages) (2017).
    198. Energetic Analysis of Adsorption and Absorption of Small Molecule to Nanodroplet of Water, Minoru Sayou, Ryosuke Ishizuka, Nobuyuki Matubayasi, J. Phys. Chem. B, 121, 5995-6001 (2017).
    199. Water activity in liquid food systems: A molecular scale interpretation, Andrew J. Maneffa, Richard Stenner, Avtar S. Matharu, James H. Clark, Nobuyuki Matubayasi, Seishi Shimizu, Food Chemistry, 237, 1133-1138 (2017).
    200. MD simulation analysis of resin filling into nano-sized pore formed on metal surface, Hodaka Mori, Nobuyuki Matubayasi, Appl. Surf. Sci., 427, 1084-1091 (2018).
    201. Unifying hydrotropy under Gibbs phase rule, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 19, 23597-23605 (2017).
    202. Hydrotropy and scattering: pre-ouzo as an extended near-spinodal region, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 19, 26734-26742 (2017).
    203. Effective Charges of Ionic Liquid Determined Self-Consistently through Combination of Molecular Dynamics Simulation and Density-Functional Theory, Ryosuke Ishizuka, Nobuyuki Matubayasi, J. Comput. Chem., 38, 2559-2569 (2017).
    204. Physical driving force of actomyosin motility based on the hydration effect, Makoto Suzuki, George Mogami, Hideyuki Ohsugi, Takahiro Watanabe, Nobuyuki Matubayasi, Cytoskeleton, 74, 512-527 (2017).
    205. Osmolyte depletion viewed in terms of the dividing membrane and its work of expansion against osmotic pressure, Seishi Shimizu, Nobuyuki Matubayasi, Biophysical Chemistry, 231, 111-115 (2017).
    206. A unified perspective on preferential solvation and adsorption based on inhomogeneous solvation theory, Seishi Shimizu, Nobuyuki Matubayasi, Physica A, 492, 1988-1996 (2018).
    207. The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force, Di Cui, Bin W. Zhang, Nobuyuki Matubayasi, Ronald M. Levy, J. Chem. Theory Comput., 14, 512-526 (2018).
    208. Ion hydration: linking self-diffusion and reorientational motion to water structure, Seishi Shimizu, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 20, 5909-5917 (2018).
    209. Spatial-decomposition analysis of viscosity with application to Lennard-Jones fluid, Kai-Min Tu, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys., 148, 094501 (10 pages) (2018).
    210. Probabilistic analysis for identifying the driving force of protein folding, Yoshihiko Tokunaga, Yu Yamamori, Nobuyuki Matubayasi, J. Chem. Phys., 148, 125101 (9 pages) (2018).
    211. Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study, K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura, Appled Surface Science, 411, 149-162 (2017).
    212. High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study, H. Koga, K. Tada, A. Hayashi, Y. Ato, M. Okumura, Catalysis Letters, 147, 1827-1833 (2017).
    213. Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study, H. Koga, K. Tada, A. Hayashi, Y. Ato, M. Okumura, Chemistry Letters, 46, 456-459 (2017).
    214. Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface, K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura, Bulletin of The Chemical Society of Japan, 90, 506-519 (2017).
    215. Combined Theoretical and Experimental Study on Alcoholysis of Amides on CeO2 Surface: A Catalytic Interplay between Lewis Acid and Base Sites, T. Kamachi, S. M. A. H. Siddiki, Y. Morita, M. A. Ali, K. Kon, T. Toyao, K. Shimizu, K. Yoshizawa, Catal. Today, 303, 256-262 (2018).
    216. Molecular Origin of Limiting Shear Stress of Elastohydrodynamic Lubrication Oil Film Studied by Molecular Dynamics, H. Washizu, T. Ohmori, A. Suzuki, Chem. Phys. Lett., 678, 1-4 (2017).
    217. Mechanism of ultra-low friction of multilayer graphene studied by all atom molecular dynamics, T. Maeda, H. Washizu, Microsyst. Technol., 24, 757-764 (2018).
    218. Multiscale Simulations for Lithium-Ion Batteries: SEI Film Growth and Capacity Fading, Chikashi Shinagawa, Hiroshi Ushiyama, Koichi Yamashita, J. Electorochem. Soc., 164, A3018-A3024 (2017).

2016年度

    1. Photocatalytic Conversion of CO2 in Water Using Fluorinated Layered Double Hydroxides as Photocatalysts, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. A, 521, 160-167 (2016).
    2. Rh Nanoparticles with NiOx Surface Decoration for Selective Hydrogenolysis of C-O Bond over Arene Hydrogenation, Jiaguang Zhang, Mahmoud Ibrahim, Vincent Collière, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Karine Philippot, Ning Yan, J. Mol. Catal. A: Chemical, 422, 188-197 (2016).
    3. A ZnTa2O6 Photocatalyst Synthesized via Solid State Reaction for Conversion of CO2 into CO in Water, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 4978-4985 (2016).
    4. Effect of Ti3+ Ions and Conduction Band Electrons on Photocatalytic and Photoelectrochemical Activity of Rutile Titania for Water Oxidation, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 6467-6474 (2016).
    5. Rutile Titanium Dioxide Prepared by Hydrogen Reduction of Degussa P25 for Highly Efficient Photocatalytic Hydrogen Evolution, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 5693-5699 (2016).
    6. Preparation of Transition Metal-Containing Layered Double Hydroxides and Application to the Photocatalytic Conversion of CO2 in Water, Shoji Iguchi, Yudai Hasegawa, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Journal of CO2 Utillization, 15, 6-14 (2016).
    7. Investigation on Electrochemical and Photoelectrochemical Properties of Ni-Al LDH Photocatalyst, Shoji Iguchi, Soichi Kikkawa, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 18, 13811-13819 (2016).
    8. Fabrication of Well-Shaped Sr2KTa5O15 Nanorods with a Tetragonal Tungsten Bronze Structure by a Flux Method for Artificial Photosynthesis, Huan Zeai, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B, 199, 272-281 (2016).
    9. Monolayer Tantalum Oxide on Mesoporous Silica Substrate, Junko N. Kondo, Hiroshi Yamazaki, Asako Ishikawa, Ryota Osuga, Sho Takao, Toshiyuki Yokoi, Soichi Kikkawa, Kentaro Teramura, Tsunehiro Tanaka, Chemistry Select., 1, 3124-3131 (2016).
    10. Generation of Strong Acid Sites on Yttrium-Doped Tetragonal ZrO2-Supported Tungsten Oxides: Effects of Dopant Amounts on Acidity, Crystalline Phase, Kinds of Tungsten Species, and Their Dispersion, Takashi Yamamoto, Aoi Teramachi, Akihiro Orita, Akihito Kurimoto, Takashi Motoi, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 19705-19713 (2016).
    11. Promoter Effect of Pd Species on Mn Oxide Catalysts Supported on Rare-Earth-Iron Mixed Oxide, Saburo Hosokawa, Ryohei Tada, Takuya Shibano, Shogo Matsumoto, Kentaro Teramura, Tsunehiro Tanaka, Catal. Sci. Technol., 6, 7868-7874 (2016).
    12. Dehydrogenative Synthesis of Benzimidazoles under Mild Conditions with Supported Iridium Catalysts, K. Tateyama, K. Wada, H. Miura, S. Hosokawa, R. Abe, M. Inoue, Catal. Sci. Technol., 6, 1677-1684 (2016).
    13. Improved Photocatalytic Water Oxidation with Fe3+/Fe2+ Redox on Rectangular-Shaped WO3 Particles with Specifically Exposed Crystal Faces via Hydrothermal Synthesis, O. Tomita, S. Nitta, Y. Matsuta, S. Hosokawa, M. Higashi, R. Abe, Chem Lett., 46, 221-224 (2016).
    14. Stabilizing a Platinum1 Single-Atom Catalyst on Supported Phosphomolybdic Acid without Compromising Hydrogenation Activity, Bin Zhang, Hiroyuki Asakura, Jia Zhang, Jiaguang Zhang, Sudipta De, Ning Yan, Angew. Chem. Int. Ed., 55, 8319–8323 (2016).
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    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).
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    128. Liquid/Liquid Interface Layering of 1-Butanol and [bmim]PF6 Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study, Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, Yukio Ouchi, Phys. Chem. Chem. Phys., 17, 24587-24597 (2015).
    129. Construction of Exchange Repulsion in Terms of the Wave Functions at QM/MM Boundary Region, Hideaki Takahashi, Satoru Umino, Akihiro Morita, J. Chem. Phys., 143, 084104 (11 pages) (2015).
    130. Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface, Nobuaki Kikkawa, Lingjian Wang, Akihiro Morita, J. Am. Chem. Soc., 137, 8022-8025 (2015).
    131. Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation, Takashi Ishihara, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 119, 9879-9889 (2015).
    132. Revisiting the extrapolation of correlation energies to complete basis set limit, M. Okoshi, T. Atsumi, H. Nakai, J. Comput. Chem., 36, 1075–1082 (2015).
    133. A divide-and-conquer method with approximate Fermi levels for parallel computations, T. Yoshikawa, H. Nakai, Theor. Chem. Acc., 134, 53 (11 pages) (2015).
    134. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 142, 204110 (13 pages) (2015).
    135. Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents, M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai, ECS Electrochem. Lett., 4, A103-A105 (2015).
    136. Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C…H Interactions and Small Radical Stabilization of Diamondoids, D. Cho, Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai, Bull. Chem. Soc. Jpn., 88, 1636-1641 (2015).
    137. Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system, H. Nakai, A. W. Sakti, Y. Nishimura, J. Phys. Chem. B, 120, 217-221 (2016).
    138. Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations, H. Nakai, Y. Nishimura, T. Kaiho, T. Kubota, H. Sato, Chem. Phys. Lett., 647, 127–131 (2016).
    139. Reducing the cost and preserving the reactivity in noble-metal-based catalysts: Oxidation of CO by Pt and Al-Pt alloy clusters supported on graphene, K. Koizumi, K. Nobusada, M. Boero, Chem. Eur. J, 22, 5181-5188 (2016).
    140. Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold–Copper Alloy Cluste, K. Koizumi, K. Nobusada, M. Boero, J. Phys. Chem. C, 119, 15421–15427 (2015).
    141. Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters, M. Zhou, H. Qian, M. Y. Sfeir, K. Nobusada, R. Jin, Nanoscale, 8, 7163-7171 (2016).
    142. Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in the Au28, Au36, Au44, and Au52 Magic Series, C. Zeng, Y. Chen, K. Iida, K. Nobusada, K. Kirschbaum, K. J. Lambright, R. Jin, J. Am. Chem. Soc., 138, 3950-3953 (2016).
    143. Gold tetrahedra coil up: Kekulé-like and double helical superstructures, C. Zeng, Y. Chen, C. Liu, K. Nobusada, N. L. Rosi, R. Jin, Sci. Adv., 1, e1500425 (6 pages) (2015).
    144. Observation of Body-Centered Cubic Gold Nanocluster, C. Liu, T. Li, G. Li, K. Nobusada, C. Zeng, G. Pang, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 9826-9829 (2015).
    145. A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate, Norio Takenaka, Hirofum Sakai, Yuichi Suzuki, Purushotham Uppula, Masataka Nagaoka, The Journal of Physical Chemistry C, 119, 18046-18055 (2015).
    146. Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution, Norio Takenaka, Yukichi Kitamura, Masataka Nagaoka, The Journal of Physical Chemistry B, 120, 2001-2011 (2016).
    147. An accurate and efficient computation method of the hydration free energy of a large, complex molecule, T. Yoshidome, T. Ekimoto, N. Matubayasi, Y. Harano, M. Kinoshita, M. Ikeguchi, J. Chem. Phys., 142, 175101 (11 pages) (2015).
    148. Correlation analysis for heat denaturation of Trp-cage miniprotein with explicit solvent, F. Kamo, R. Ishizuka, N. Matubayasi, Protein Sci., 25, 56-66 (2016).
    149. Gelation of carrageenan: Effects of sugars and polyols, R. Stenner, N. Matubayasi, S. Shimizu, Food Hydrocolloids, 54, 284-292 (2016).
    150. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory, R. Ishizuka, N. Matubayasi, J. Chem. Theory Comput., 12, 804-811 (2016).
    151. Interaction-component analysis of the hydration and urea effects on cytochrome c, Y. Yamamori, R. Ishizuka, Y. Karino, S. Sakuraba, N. Matubayasi, J. Chem. Phys., 144, 085102 (14 pages) (2016).
    152. Spatial-Decomposition Analysis of Energetics of Ionic Hydration, G. Mogami, M. Suzuki, N. Matubayasi, J. Phys. Chem. B, 120, 1813-1821 (2016).
    153. DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, Cat Communication, 77, 79-82 (2016).
    154. DFT Study of CO Oxidation Catalyzed by Au/TiO2: Activity of Small Clusters, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 129-134 (2015).
    155. Theoretical Investigation on the Au-Anchor Site in Phosphate-Doped Au/Al2O3 Catalysts, Kohei Tada, Hiroaki Koga, Kohei Sakata, Atsushi Oguni, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 380-384 (2015).
    156. Density Functional Theory Study of Active Oxygen at the Perimeter of Au/TiO2 Catalysts, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, J. Phys. Chem. C, 199, 25907-25916 (2015).
    157. Theoretical investigation for isomerization of allylic alcohols over Au6 cluster, Kohei Sakata, Hiroaki Koga, Tamao Ishida, Jun Aimoto, Tokunaga, Makoto Tokunaga, Mitsutaka Okumura, Gold Bulletin, 48, 31-37 (2015).
    158. Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA, Kohei Sakata, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Toru Saito, Mitsutaka Okumura, Chem. Lett., 45, 344-346 (2016).
    159. Nitrogen Fixation Catalyzed by Ferrocene-Substituted Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes: Unique Behavior of Ferrocene Moiety as Redox Active Site, Shogo Kuriyama, Kazuya Arashiba, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Sci., 6, 3940-3951 (2015).
    160. Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production, Takashi Kamachi, Tatsunobu Ogata, Eiichirou Mori, Katsuhiro Iura, Norikazu Okuda, Masaki Nagata, Kazunari Yoshizawa, J. Phys. Chem. C, 119, 8748-8754 (2015).
    161. Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts, Kazuya Arashiba, Eriko Kinoshita, Shogo Kuriyama, Aya Eizawa, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, J. Am. Chem. Soc., 137, 5666-5669 (2015).
    162. Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions, Ryuji Imayoshi, Hiromasa Tanaka, Yuki Matsuo, Masahiro Yuki, Kazunari Nakajima, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Eur. J., 21, 8905-8909 (2015).
    163. cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand, H. Sugimoto, A. Mikami, P. K. Sajith, Y. Shiota, K. Yoshizawa, K. Asano, T. Suzuki, S. Itoh, Inorg. Chem., 54, 7073-7082 (2015).
    164. Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles, Jun Li, Kazunari Yoshizawa, Catal. Today, 248, 142-148 (2015).
    165. Synergetic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, Kohsuke Mori, Hiromasa Tanaka, Masahiro Dojo, Kazunari Yoshizawa, Hiromi Yamashita, Chem. Eur. J., 21, 12085-12092 (2015).
    166. Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex, Tatsuya Suzuki, Hiromasa Tanaka, Yoshihito Shiota, P. K. Sajith, Yasuhiro Arikawa, Kazunari Yoshizawa, Inorg. Chem., 54, 7181-7191 (2015).
    167. Redox-Noninnocent Behavior of Tris(2-Pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation, Hiroaki Kotani, Takumi Sugiyama, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima, J. Am. Chem. Soc., 137, 11222-11225 (2015).
    168. Intraprotein Transmethylation via a CH3–Co(III) Species in Myoglobin Reconstituted with a Cobalt Corrinoid Complex, Yoshitsugu Morita, Koji Oohora, Akiyoshi Sawada, Kazuki Doitomi, Jun Ohbayashi, Takashi Kamachi, Kazunari Yoshizawa, Yoshio Hisaeda, Takashi Hayashi, Dalton Trans., 45, 3277-3284 (2015).
    169. Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin, Yoshitsugu Morita, Koji Oohora, Eiichi Mizohata, Akiyoshi Sawada, Takashi Kamachi, Kazunari Yoshizawa, Tsuyoshi Inoue, Takashi Hayashi, Inorg. Chem., 55, 1287-1295 (2016).
    170. The Chemistry of Benzodisilacyclobutenes and Benzobis(disilacyclobutene)s: New Development of Transition-Metal-Catalyzed Reactions, Stereochemistry and Theoretical Studies, Mitsuo Ishikawa, Akinobu Naka, Kazunari Yoshizawa, Dalton Trans., 45, 3210-3235 (2016).
    171. Low-Mode Comformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis, Takashi Kamachi, Kazunari Yoshizawa, J. Chem. Inf. Mod., 56, 347-353 (2016).
    172. Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine Complex, Tomoya Ishizuka, Atsuko Watanabe, Hiroaki Kotani, Dachao Hong, Kenta Satonaka, Tohru Wada, Yoshihito Shiota, Kazunari Yoshizawa, Kazuaki Ohara, Kentaro Yamaguchi, Satoshi Kato, Shunichi Fukuzumi, Takahiko Kojima, Inorg. Chem., 55, 1154-1164 (2016).
    173. Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations, Shuhei Itoyama, Kazuki Doitomi, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa, Inorg. Chem., 55, 2771-2775 (2016).
    174. An analysis of electro-osmotic flows in a microchannel with undulated surfaces, Yoshida, T. Kinjo, H. Washizu, Computers & Fluids, 124, 237-245 (2016).
    175. First-principles investigation of a phase transition in NaxC6O6 as an organic cathode material for Na-ion batteries: Role of intermolecule bonding of C6O6, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 074703 (7 pages) (2015).
    176. Discharge reaction mechanisms in Na/FeS2 batteries: First-principles calculations, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 124709 (6 pages) (2015).
    177. Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, Electrochim. Acta, 195, 1-8 (2016).
    178. Characterization of AlPO4(110) Surface in Adsorption of Rh dimer and Its Comparison with γ-Al2O3(100) Surface: Theoretical Study, Masafuyu Matsui, Masato Machida, Shigeyoshi Sakaki, J. Phys. Chem. C, 119, 19752-19762 (2015).
    179. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study, N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki, J. Am. Chem. Soc., 137, 8593-8602 (2015).

2014年度

    1. Selective Aerobic Oxidation of Primary Alcohols to Aldehydes over Nb2O5 Photocatalyst with Visible Light, Shinya Furukawa, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 15, 2665-2667 (2014).
    2. Unique Structural Characteristics of Tin Hydroxide Nanoparticles-Embedded Montmorillonite (Sn-Mont) Demonstrating Efficient Acid Catalysis for Various Organic Reactions, Yoichi Masui, Jiacheng Wang, Kentaro Teramura, Toshihiro Kogure, Tsunehiro Tanaka, Makoto Onaka, Micropor. Mesopor. Mater., 198, 129-138 (2014).
    3. Local Structure of Pr, Nd, and Sm Complex Oxides and Their X-ray Absorption Near Edge Structure Spectra, Hiroyuki Asakura, Tetsuya Shishido, Shingo Fuchi, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 118, 20881-20888 (2014).
    4. Gold Nanoparticles Coated with Manganese-Porphyrin that Effectively Shorten the Longitudinal Relaxation Time of Water Molecules Depending on the Particle Size, Yutaka Hitomi, Kazuki Aoki, Ryosuke Miyachi, Junya Ohyama, Masahito Kodera, Tsunehiro Tanaka, Fuminori Sugihara, Chem. Lett., 12, 1901-1903 (2014).
    5. Photocatalytic conversion of CO2 in water over Ag-modified La2Ti2O7, Zheng Wang, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 2014, 241-247 (2015).
    6. Visible-light-assisted selective catalytic reduction of NO with NH3 on porphyrin derivative-modified TiO2 Photocatalyst, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Sci. Technol., 5, 556-561 (2015).
    7. Photocatalytic Conversion of CO2 in an Aqueous Solution Using Various Kinds of Layered Double Hydroxides, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Catal. Today, 251, 140-141 (2015).
    8. Photocatalytic Conversion of CO2 by H2O over an Ag-loaded SrO-modified Ta2O5 Photocatalyst, Kentaro Teramura, Hiroyuki Tatsumi, Wang Zheng, Saburo Hosokawa, Tsunehiro Tanaka, Bull. Chem. Soc. Jpn., 88, 431-437 (2015).
    9. Effects of SO2 on the Performance of Selective Catalytic Reduction of NO with NH3 over a TiO2 Photocatalyst, Akira Yamamoto, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Science and Technology of Advanced Materials, 16, 024901 (2015).
    10. Support Effect on the Size and Catalytic Activity of Thiolated Au25 Nanoclusters as Precatalyst, Jun Fang, Jingguo Li, Bin Zhang, Xun Yuan, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Jianping Xie, Ning Yan, Nanoscale, 7, 6325-6333 (2015).
    11. Noble-Metal-Free NOx Storage over Ba-Modified TiO2 Photocatalysts under UV-Light Irradiation at Low Temperatures, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ACS Catal., 5, 2939-2943 (2015).
    12. Local Structure and L1– and L3-edge X-ray Absorption Near Edge Structure of Late Lanthanide Elements (Ho, Er, Yb) in Their Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 119, 8070-8077 (2015).
    13. Effect of Thermal Ageing on the Structure and Catalytic Activity of Pd/CeO2 Prepared Using Arc Plasma Process, S. Hinokuma, H. Fujii, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Science and Technology, 4, 2990-2996 (2014).
    14. Subnano-particle Ce catalyst prepared by pulsed arc-plasma process, S. Hinokuma, H. Kogami, N. Yamashita, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Communications, 54, 81-85 (2014).
    15. Rhodium Nanoparticle Anchoring on AlPO4 for Efficient Catalyst Sintering Suppression, M. Machida, S. Minami, K. Ikeue, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Chemistry of Materials, 26, 5799-5805 (2014).
    16. Unusual Redox Behavior of Rh Supported on AlPO4 and Its Impact on Three-way Catalysis, M. Machida, S. Minami, H. Yoshida, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Journal of Physical Chemistry C, 119, 373-380 (2015).
    17. Rh/ZrP2O7 as an Efficient Automotive Catalyst for NO Reduction under Slightly Lean Conditions, Y. Nagao, Y. Nakahara, T. Sato, H. Iwakura, S. Takeshita, S. Minami, H. Yoshida, M. Machida, ACS Catalysis, 5, 1986-1994 (2015).
    18. Density Functional Theory Study on Stabilization of Al13 Superatom by PVP, T. Watanabe, K. Koyasu, T. Tsukuda, J. Phys. Chem. C, 119, 10904-10909 (2015).
    19. Preferential Location of Coinage Metal Dopants (M = Ag or Cu) in [Au25-xMx(SC2H4Ph)18] (x~1) As Determined by Extended X-ray Absorption Fine Structure and Density Functional Theory Calculations, S. Yamazoe, W. Kurashige, K. Nobusada, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 118, 25284-25290 (2014).
    20. Thiolate-mediated Selectivity Control in Aerobic Alcohol Oxidation, T. Yoskamtorn, S. Yamazoe, R. Takahata, J. Nishigaki, A. Thivasasith, J. Limtrakul, T. Tsukuda, ACS Catal., 4, 3696-3700 (2014).
    21. A Face-sharing Bi-icosahedral Model for Al23, K. Koyasu, T. Tsukuda, Phys. Chem. Chem. Phys., 16, 21717-21720 (2014).
    22. Au25 Clusters Containing Unoxidized Tellurolates in the Ligand Shell, W. Kurashige, S. Yamazoe, M. Yamaguchi, K. Nishido, K. Nobusada, T. Tsukuda, Y. Negishi, J. Phys. Chem. Lett., 5, 2072-2076 (2014).
    23. A Critical Size for Emergence of Nonbulk Electronic and Geometric Structures in Dodecanethiolate-Protected Au Clusters, Y. Negishi, T. Nakazaki, S. Malola, S. Takano, Y. Niihori, W. Kurashige, S. Yamazoe, T. Tsukuda, H. R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, H. Häkkinen, J. Am. Chem. Soc., 137, 1206-1212 (2015).
    24. Surface Plasmon Resonance in Gold Ultrathin Nanorods and Nanowires, R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, J. Am. Chem. Soc., 136, 8489-8491 (2014).
    25. Selective Synthesis of Primary Amines by Reductive Amination of Ketones with Ammonia over Supported Pt catalysts, Yoichi Nakamura, Kenichi Kon, Abeda Sultana Touchy, Ken-ichi Shimizu, Wataru Ueda, ChemCatChem, 7, 921-924 (2015).
    26. Selective N-alkylation of indoles with primary alcohols using a Pt/HBEA catalyst, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Green Chem., 17, 173-177 (2015).
    27. Substrate-Specific Heterogeneous Catalysis of CeO2 by Entropic Effects via Multiple Interactions, Masazumi Tamura, Kyoichi Sawabe, Keiichi Tomishige, Atsushi Satsuma, Ken-ichi Shimizu, ACS Catal, 5, 20−26 (2015).
    28. Synthesis of indoles via dehydrogenative N-heterocyclization by supported platinum catalysts, Sondomoyee Konika Moromi, Abeda Sultana Touchy, S. M. A. Hakim Siddiki, Md. Ayub Ali, Ken-ichi Shimizu, RSC Adv., 5, 1059-1062 (2015).
    29. Acceptorless dehydrogenative synthesis of 2-substituted quinazolines from 2-aminobenzylamine with primary alcohols or aldehydes by heterogeneous Pt catalysts, Chandan Chaudhari, S. M. A. Hakim Siddiki, Masazumi Tamura, Ken-ichi Shimizu, RSC Adv., 4, 53374-53379 (2014).
    30. Versatile and Sustainable Synthesis of Cyclic Imides from Dicarboxylic Acids and Amines by Nb2O5 as a Base-Tolerant Heterogeneous Lewis Acid Catalyst, Md. Ayub Ali, S. M. A. Hakim Siddiki, Kenichi Kon, Junya Hasegawa, Ken-ichi Shimizu, Chem. Eur. J., 20, 14256-14260 (2014).
    31. Hydrodeoxygenation of fatty acids and triglyceride by Pt-loaded Nb2O5 catalysts, Kenichi Kon, Wataru Onodera, Satoru Takakusagi, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3705-3712 (2014).
    32. Acceptorless dehydrogenative coupling of primary alcohols to esters by heterogeneous Pt catalysts, Sondomoyee Konika Moromi, S. M. A. Hakim Siddiki, Md. Ayub Ali, Kenichi Kon, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3631-3635 (2014).
    33. Versatile and sustainable alcoholysis of amides by a reusable CeO2 catalyst, S. M. A. Hakim Siddiki, Abeda Sultana Touchy, Masazumi Tamura, Ken-ichi Shimizu, RSC Adv., 4, 35803-35807 (2014).
    34. Heterogeneous Pt Catalysts for Reductive Amination of Levulinic Acid to Pyrrolidones, Abeda Sultana Touchy, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, ACS Catal., 4, 3045-3050 (2014).
    35. Selective hydrogenation of levulinic acid to valeric acid and valeric biofuels by Pt/HMFI catalyst, Kenichi Kon, Wataru Onodera, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 3227-3234 (2014).
    36. Hydrogenation of levulinic acid to γ-valerolactone by Ni and MoOx co-loaded carbon catalysts, Ken-ichi Shimizu, Shota Kanno, Kenichi Kon, Green Chem., 16, 3899-3903 (2014).
    37. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study, Pussana Hirunsit, Ken-ichi Shimizu, Ryoichi Fukuda, Supawadee Namuangruk, Yoshitada Morikawa, Masahiro Ehara, J. Phys. Chem. C, 118, 7996−8006 (2014).
    38. Direct synthesis of quinazolinones by acceptorless dehydrogenative coupling of o-aminobenzamide and alcohols by heterogeneous Pt catalysts, S. M. A. Hakim Siddiki, Kenichi Kon, Abeda Sultana Touchy, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 1716-1719 (2014).
    39. Sustainable Heterogeneous Platinum Catalyst for Direct Methylation of Secondary Amines by Carbon Dioxide and Hydrogen, Kenichi Kon, S. M. A. Hakim Siddiki, Wataru Onodera, Ken-ichi Shimizu, Chem. Eur. J., 20, 6264-6267 (2014).
    40. N-Alkylation of Ammonia and Amines with Alcohols Catalyzed by Ni-loaded CaSiO3, Ken-ichi Shimizu, Shota Kanno, Kenichi Kon, S. M. A. Hakim Siddiki, Hideyuki Tanaka, Yoshihisa Sakata, Catal. Today, 232, 134-138 (2014).
    41. Self-Coupling of Secondary Alcohols and α-Alkylation of Methyl Ketones with Secondary Alcohols by Pt/CeO2 Catalyst, Chandan Chaudhari, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Top. Catal., 57, 1042-1048 (2014).
    42. Fe3+-exchanged clay catalyzed transamidation of amides with amines under solvent-free condition, Md. Ayub Ali, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Tetrahedron Letters, 55, 1316-1319 (2014).
    43. Inhibition of Ammonia Poisoning by Addition of a Small Amount of Pt to Ru/α-Al2O3 for Preferential CO Oxidation, K. Sato, S. Yagi, S. Zaitsu, G. Kitayama, Y. Kayada, K. Teramura, Y. Takita, K. Nagaoka, ChemSusChem, 7, 3264-3267 (2014).
    44. Influence of basic dopants on the activity of Ru/Pr6O11 for hydrogen production by ammonia decomposition, K. Nagaoka, T. Eboshi, N. Abe, S. Miyahara, K. Honda, K. Sato, Int. J. Hydrogen Energy, 39, 20731-20735 (2014).
    45. Synthesis and catalytic application of PVP-coated Ru nanoparticles embedded in a porous metal – organic framework, M. Sadakiyo, M. Kon-No, K. Sato, K. Nagaoka, H. Kasai, K. Kato, M. Yamauchi, Dalton Trans., 43, 11295-11298 (2014).
    46. An Efficient Cu/BaO/La2O3 Catalyst for the Simultaneous Removal of Carbon Soot and Nitrogen Oxides from Simulated Diesel Exhaust, K. Mori, Y. Iwata, M. Yamamoto, N. Kimura, A. Miyauchi, G. Okamoto, T. Toyoshima, H. Yamashita, Journal of Physical Chemistry C, 118, 9078-9085 (2014).
    47. Pt-supported Spherical Mesoporous Silica as a Nanosized Catalyst for Efficient Liquid-phase Hydrogenation, K. Mori, T. Urata, S. Okada, H. Yamashita, Topics in Catalysis, 57, 1026-1031 (2014).
    48. Visible-light-Enhanced Suzuki-Miyaura Coupling Reaction by Cooperative Photocatalysis with Ru-Pd Bimetallic Complex, K. Mori, M. Kawashima, H. Yamashita, Chemical Communications, 50, 14501-14503 (2014).
    49. Creation of Nickel-Based Active Species within a Macroreticular Acidic Resin: A Nobel-Metal-Free Heterogeneous Photocatalyst for H2 Evolution from Water, K. Mori, H. Kakudo, H. Yamashita, ACS Catalysis, 4, 4129-4135 (2014).
    50. Visible-light Driven H2 Production Utilizing Iridium and Rhodium Complexes Intercalated into Zirconium Phosphate Layered Matrix, K. Mori, J. Aoyama, M. Kawasaki, H. Yamashita, Dalton Transactions, 43, 10541-10547 (2014).
    51. Silver nanoparticles Supported on CeO2-SBA-15 by Microwave Irradiation Possessing Metal-support Interaction and Enhanced Catalytic Activity, X. Qian, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry – A European Journal, 20, 15746-15752 (2014).
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    149. Adsorption and catalytic activation of the molecular oxygen on the metal supported h-BN, A. Lyalin, A. Nakayama, K. Uosaki, T. Taketsugu, Topics in Catalysis, 57, 1032-1041 (2014).
    150. Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold, M. Gao, A. Lyalin, S. Maeda, T. Taketsugu, J. Chem. Theory Comp., 10, 1623-1630 (2014).
    151. Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – theoretical suggestion and experimental proof, K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, T. Taketsugu, J. Am. Chem. Soc., 136, 6542-6545 (2014).
    152. Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect, Takuya Wada, Hiroshi Nakano, Hirofumi Sato, J. Chem. Theory Comput., 10, 4535-4547 (2014).
    153. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions, Kento Kasahara, Hirofumi Sato, J. Chem. Phys., 140, 244110 (7 pages) (2014).
    154. Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces, F. Muttaqien, Y. Hamamoto, K. Inagaki, Y. Morikawa, J. Chem. Phys., 141, 034702 (6 pages) (2014).
    155. Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4, S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, Y. Morikawa, Catal. Lett., 144, 736-743 (2014).
    156. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study, P. Hirunsit, K.-i. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara, J. Phys. Chem. C, 118, 7996-8006 (2014).
    157. Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries, Y. Yamada, K. Furukawa, K. Sodeyama, K. Kikuchi, M. Yaegashi, Y. Tateyama, A. Yamada, J. Am. Chem. Soc., 136, 5039-5046 (2014).
    158. Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte, Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama, J. Phys. Chem. C, 118, 14091-14097 (2014).
    159. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface, Y. Tateyama, M. Sumita, Y. Ootani, K. Aikawa, R. Jono, L. Han, K. Sodeyama, J. Phys. Chem. C, 118, 16863-16871 (2014).
    160. Arylpyrrole oligomers as tunable anion receptors, W. Van Rossom, T. G. Terentyeva, K. Sodeyama, Y. Matsushita, Y. Tateyama, K. Ariga, J. P. Hill, Org. Biomol. Chem., 12, 5492-5499 (2014).
    161. Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery, J. Haruyama, K. Sodeyama, L. Han, K. Takada, Y. Tateyama, Chem. Mater., 26, 4248-4255 (2014).
    162. A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution, Z. Futera, K. Sodeyama, J. Burda, Y. Einaga, Y. Tateyama, Phys. Chem. Chem. Phys., 16, 19530-19539 (2014).
    163. Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells, J. Haruyama, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. Lett., 5, 2903-2909 (2014).
    164. Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2(101) Surface: A Density Functional Theory Investigation, Y. Ootani, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015).
    165. Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface, Tatsuya Ishiyama, Akihiro Morita, Tahei Tahara, J. Chem. Phys., 142, 212407 (13 pages) (2015).
    166. Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation, Hideaki Takahashi, Daiki Suzuoka, Akihiro Morita, J. Chem. Theory Comput., 11, 1181-1194 (2015).
    167. Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH- Detected by SFG Spectroscopy, Takako Imamura, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 118, 29017-29027 (2014).
    168. A Direct Evidence of Vibrationally Delocalized Response at Ice Surface, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 141, 18C503 (4 pages) (2014).
    169. Theory and Efficient Computation of Differential Vibrational Spectra, Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
    170. Computation of the Free Energy due to Electron Density Fluctuation of a Solute in Solution: A QM/MM Method with Perturbation Approach Combined with a Theory of Solutions, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, J. Chem. Phys., 140, 134111 (12 pages) (2014).
    171. Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces, Tatsuya Ishiyama, Takako Imamura, Akihiro Morita, Chem. Rev., 114, 8447-8470 (2014).
    172. Theoretical study on excess-electron transfer in DNA based on the Marcus theory, Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Ishikawa, H. Nakai, J. Comput. Chem. Jpn., 13, 242-249 (2014).
    173. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model, H. Nakai, A. Ishikawa, J. Chem. Phys., 141, 174106 (9 pages) (2014).
    174. Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wave function, M. Okoshi, H. Nakai, J. Comput. Chem., 35, 1473-1480 (2014).
    175. Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets, M. Hayami, J. Seino, H. Nakai, J. Comput. Chem., 35, 1517-1527 (2014).
    176. Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units, T. Yoshikawa, H. Nakai, J. Comput. Chem., 36, 164-170 (2015).
    177. Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations, Y. Imamura, K. Suzuki, T. Iizuka, H. Nakai, Chem. Phys. Lett., 618, 30-36 (2015).
    178. Local response dispersion method in periodic systems: Implementation and assessment, Y. Ikabata, Y. Tsukamoto, Y. Imamura, H. Nakai, J. Comput. Chem., 36, 303-311 (2015).
    179. Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals, D. Cho, K. C. Ko, Y. Ikabata, K. Wakayama, T. Yoshikawa, H. Nakai, J. Y. Lee, J. Chem. Phys., 142, 024318 (7 pages) (2015).
    180. Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules, A. Ishikawa, H. Nakai, Chem. Phys. Letters, 624, 6-11 (2015).
    181. Structure Determination of Au18(SR)14, A. Das, C. Liu, H. Y. Byun, K. Nobusada, S. Zhao, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 3140-3144 (2015).
    182. Crystal structure and electronic properties of a thiolate-protected Au24 nanocluster, A. Das, T. Li, G. Li, K. Nobusada, C. Zeng, N. L. Rosi, R. Jin, Nanoscale, 6, 6458-6462 (2014).
    183. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water, Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka, J. Chem. Theory Comp., 10, 3369-3379 (2014).
    184. Comparative Study on the Properties of Hydration Water of Na- and K-Halide Ions by Raman OH/OD-stretching Spectroscopy and Dielectric Relaxation Data, Y. Okazaki, T. Taniuchi, G. Mogami, N. Matubayasi, M. Suzuki, J. Phys. Chem. A, 118, 2922-2930 (2014).
    185. Preferential Solvation: Dividing Surface vs Excess Numbers, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 3922-3930 (2014).
    186. ERmod: Fast and Versatile Computation Software for Solvation Free Energy with Approximate Theory of Solutions, S. Sakuraba, N. Matubayasi, J. Comput. Chem., 35, 1592-1608 (2014).
    187. Spatial-decomposition analysis of electrical conductivity in concentrated electrolyte solution, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 044126 (9 pages) (2014).
    188. Hydrotropy: Monomer-Micelle Equilibrium and Minimum Hydrotrope Concentration, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 10515-10524 (2014).
    189. Gelation: The Role of Sugars and Polyols on Gelatin and Agarose, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 13210-13216 (2014).
    190. Spatial-decomposition analysis of electrical conductivity in ionic liquid, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 244507 (11 pages) (2014).
    191. Finite-Size Effect on the Charging Free Energy of Protein in Explicit Solvent, T. Ekimoto, N. Matubayasi, M. Ikeguchi, J. Chem. Theory Comput., 11, 215-223 (2015).
    192. Energetic Contributions from the Cation and Anion to the Stability of Carbon Dioxide Dissolved in Imidazolium-Based Ionic Liquids, R. Ishizuka, N. Matubayasi, K.-M. Tu, Y. Umebayashi, J. Phys. Chem. B, 119, 1579-1587 (2015).
    193. Effect of diffuseness of micelle boundary on the solute distribution upon solubilization, T. Mizuguchi, R. Ishizuka, N. Matubayasi, Chem. Phys. Lett., 624, 19-23 (2015).
    194. Effect of Rotational Couplings on Vibrational Spectrum Line Shape of the Bending Mode in Low-Density Supercritical Water: Density and Hydrogen Isotopes Dependencies, K. Yoshida, N. Matubayasi, Y. Uosaki, M. Nakahara, J. Solution Chem., 43, 1499-1508 (2014).
    195. DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zone, H. Koga, K. Tada, M. Okumura, Chem. Phys. Lett., 610, 76-81 (2014).
    196. Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes, S. Hayashi, K. Tada, K. Sakata, H. Koga, S. Yamanaka, T. Kawakami, Y. Kitagawa, M. Okumura, Chem. Lett., 43, 880-882 (2014).
    197. Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study, Sajith P. K., Y. Shiota, K. Yoshizawa, ACS Catal., 4, 2075-2085 (2014).
    198. Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme, K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, K. Yoshizawa, Bull. Chem. Soc. Jpn., 87, 950-959 (2014).
    199. Catalytic Formation of Ammonia from Molecular Dinitrogen by use of Dinitrogen-Bridged Molybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand, S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, Y. Nishibayashi, J. Am. Chem. Soc., 136, 9719-9731 (2014).
    200. Cleavage and Formation of Molecular Dinitrogen in a Single System Assisted by Molybudenum Complexes Bearing Ferrocenyldiphosphine, T. Miyazaki, H. Tanaka, Y. Tanabe, M. Yuki, K. Nakajima, K. Yoshizawa, Y. Nishibayashi, Angew. Chem. Int. Ed., 53, 11488-11492 (2014).
    201. Binding of Scandium Ions to Metalloporphyrin-Flavin Complexes for Long-Lived Charge Separation, T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, Chem. Eur. J., 20, 15518-15532 (2014).
    202. Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex, Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato, Nature Chem., 6, 1079-1083 (2014).
    203. A QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations, S. Hitaoka, H. Chuman, K. Yoshizawa, Org. Biomol. Chem., 13, 793-806 (2015).
    204. Photoswitching of Conductance through Salicylidene Methylamine, A. Staykov, M. Watanabe, T. Ishihara, K. Yoshizawa, J. Phys. Chem. C, 118, 27539-27548 (2014).
    205. A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States, S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima, Inorg. Chem., 53, 12677-12679 (2014).
    206. Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks, Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, W. Ueda, J. Mater. Chem. A, 3, 746-755 (2015).
    207. A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage, S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, Hayami, M. Mito, T. Nakamura, M. L. Baker, H. Nojiri, K. Yoshizawa, C. Duan, O. Satom, Nature Commun., 6, 5955 (6 pages) (2015).
    208. Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A Mechanistic Insight into Hydrogen-Atom Transfer Reactions, H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima, Chem. Sci., 6, 945-955 (2015).
    209. Controlling the Redox Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination Spher, H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima, Dalton Trans., 44, 3151-3158 (2015).
    210. Mechanistic Study of Methanol Oxidation by RuIV-Oxo Complexes, Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa, J. Porphyrins Phthalocyanines, 19, 417-426 (2015).
    211. Generic mechanical transport coefficients of a confined electrolyte solution, H. Yoshida, H. Mizuno, T. Kinjo, H. Washizu, J. L. Barrat, Phys. Rev. E, 90, 052113 (5 pages) (2014).
    212. Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation, H. Yoshida T. Kobayashi, H. Hayashi, T. Kinjo, H. Washizu, K. Fukuzawa, Phys. Rev. E, 90, 013303 (10 pages) (2014).
    213. Molecular Dynamic Simulation of the Electrokinetic Flows of an Aqueous Electrolyte Solution in Nanochannels, H. Yoshida, T. Kinjo, H. Washizu, H. Mizuno, J. L. Barrat, J. Chem. Phys., 140, 214701 (12 pages) (2014).
    214. First-principles study of fast Na diffusion in Na3P, Xue-fang Yu, Giacomo Giorgi, Hiroshi Ushiyama, Koichi Yamashita, Chemical Physics Letters, 612, 129-133 (2014).
    215. Comparative study of Na/Li intercalation and diffusion mechanism in black phosphorus from first-principles simulation, Xue-fang Yu, Hiroshi Ushiyama, Koichi Yamashita, Chem. Lett., 43, 1940-1942 (2014).
    216. First-Principles Study on Structural and Electronic Properties of α-S and Na-S Crystals, Hiroyoshi Momida, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 83, 124713 (8 pages) (2014).

2013年度

    1. Characterization of Thermally Stable Brønsted Acid Sites on Alumina-Supported Niobium Oxide Calcination at High Temperature, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 14, 2560-2569 (2013).
    2. Vibronically Induced Activation Mechanism in Photocatalysis of Highly Dispersed Vanadium Oxide Supported on Silica, V2O5/SiO2: Evidence in Phosphorescence Spectra, Tohru Sato, Naoya Iwahara, Kazuyoshi Tanaka, Tsunehiro Tanaka, Chem. Phys. Lett., 584, 63-66 (2013).
    3. Effect of a Crystalline Phase of TiO2 Photocatalysts on the Photodeposition of Rh Metal Nanoparticles, Akira Yamamoto, Junya Ohyama, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Today, 232, 165-170 (2014).
    4. Acid Property of Nb2O5/Al2O3 Prepared by Impregnation Method By Using Niobium Oxalate Solution: Effect of pH on the Structure and Acid Property, Catalysis Today, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 226, 97-102 (2014).
    5. Effect of Reduction Method on the Activity of Pt-Sn/SiO2 for Dehydrogenation of Propane, Lidan Deng, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 232, 33-39 (2014).
    6. Characterization of Cu Nanoparticles on TiO2 Photocatalysts Fabricated by Electroless Plating Method, Zheng Wang, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Top. Catal., 57, 975-983 (2014).
    7. Ultrathin Rhodium Nanosheets, Haohong Duan, Ning Yan, Rong Yu, Chun-Ran Chang, Gang Zhou, Jie Zhang, Han-Shi Hu, Hongpan Rong, Junjie Mao, Zhiqiang Niu, Yuen Wu, Shuo Zhang, Liwei Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Paul Joseph Dyson, Jun Li, Yadong Li, Nature Commun., 5, 3093-3100 (2014).
    8. Effect of High-Temperature Calcination on the Generation of Brønsted Acid Sites on WO3/Al2O3, Tomoyuki Kitano, Tomohiro Hayashi, Toshio Uesaka, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemCatChem, 6, 2011-2020 (2014).
    9. A Series of NiM (M = Ru, Rh, and Pd) Bimetallic Catalysts for Effective Lignin Hydrogenolysis in Water, Jiaguang Zhang, Jason Teo, Xi Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Ning Yan, ACS Catal., 4, 1574-1583 (2014).
    10. Photoactivation of Molecular Oxygen by an Iron(III) Porphyrin with Mg-Al Layered Double Hydroxide for Aerobic Epoxidation of Cyclohexene, Kentaro Teramura, Hideo Tsuneoka, Kentaro Ogura, Takashi Sugimoto, Tetsuya Shishido, Tsunehiro Tanaka, ChemCatChem, 6, 2276-2014 (2014).
    11. Local Structure and La L1, and L3-edge XANES Spectra of Lanthanum Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Inorg. Chem., 53, 6048-6053 (2014).
    12. A Doping Technique Suppressing Undesirable H2 Evolution Derived from Overall Water Splitting in Highly Selective Photocatalytic Conversion of CO2 in and by Water, Kentaro Teramura, Zheng Wang, Saburo Hosokawa, Yoshihisa Sakata, Tsunehiro Tanaka, Chemistry –A European Journal, 20, 9906-9909 (2014).
    13. Catalytic Properties of Mn-Modified YbFeO3: Noble-metal-free Combustion Catalysts, S. Hosokawa, Y. Masuda, T. Nishimura, K. Wada, R. Abe, M. Inoue, Chem. Lett., 6, 874-876 (2014).
    14. Nanometric Colloidal Sols of CeO2-ZrO2 Solid Solution As Catalyst Modifiers. I. Preparation and Structure, K.Tanimoto, H. Kato, M. Hidaka, S. Hinokuma, K. Ikeue, M. Machida, Bulletin of the Chemical Society of Japan, 86, 1210-1215 (2013).
    15. Selective Hydrogenation of Nitroaromatics by Colloidal Iridium Nanoparticles, M. J. Sharif, P. Maity, S. Yamazoe, T. Tsukuda, Chem. Lett., 42, 1023-1025 (2013).
    16. Binding Motif of Terminal Alkynes on Gold Clusters, P. Maity, S. Takano, S. Yamazoe, T. Wakabayashi, T. Tsukuda, J. Am. Chem. Soc.,135, 9450-9457 (2013).
    17. A Twisted Bi-icosahedral Au25 Cluster Enclosed by Bulky Arenethiolates, J. Nishigaki, S. Yamazoe, S. Kohara, A. Fujiwara, W. Kurashige, Y. Negishi, T. Tsukuda, Chem. Commun., 50, 839-841 (2014).
    18. Formation of a Pd@Au12 Superatomic Core in Au24Pd1(SC12H25) 18 Probed by 197Au Mössbauer and Pd K-edge EXAFS Spectroscopy, Y. Neghishi, W. Kurashige, Y. Kobayashi, S. Yamazoe, N. Kojima, M. Seto, T. Tsukuda, J. Phys. Chem. Lett., 4, 3579-3584 (2013).
    19. Selenolate-protected Au38 Nanoclusters: Isolation and Structural Characterization, W. Kurashige, S. Yamazoe, K. Kanehira, T. Tsukuda, Y. Negishi, J. Phys. Chem. Lett., 4, 3181-3185 (2013).
    20. Hydrogen-induced Structural Transformation of AuCu Nanoalloys Probed by Synchrotron X-ray Diffraction Techniques, M. Yamauchi, K. Okubo, T. Tsukuda, K. Kato, M. Takata, S. Takeda, Nanoscale, 6, 4067-4071 (2014).
    21. C-3 alkylation of oxindoles with alcohols by Pt/CeO2 catalyst in additive-free conditions, Chandan Chaudhari, S. M. A. Hakim Siddiki, Kenichi Kon, Atsuko Tomita, Yutaka Tai, Ken-ichi Shimizu, Catal. Sci. Technol., 4, 1064-1069 (2014).
    22. Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom, Takashi Kamachi, Ken-ichi Shimizu, Daisuke Yoshihiro, Kazunobu Igawa, Katsuhiko Tomooka, Kazunari Yoshizawa, J. Phys. Chem. C, 117, 22967-22973 (2013).
    23. Alkylation of 2-methylquinoline with alcohols under additive-free conditions by Al2O3-supported Pt catalys, Chandan Chaudhari, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Tetrahedron Letters, 54, 6490-6493 (2013).
    24. General and selective C-3 alkylation of indoles with primary alcohols by reusable Pt nanocluster catalyst, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Chem. Eur. J., 19, 14416-14419 (2013).
    25. Self-coupling of secondary alcohols by Ni/CeO2 catalyst, Katsuya Shimura, Kenichi Kon, S.M.A. Hakim Siddiki, Ken-ichi Shimizu, Appl. Catal. A, 462-463, 137-142 (2013).
    26. CeO2 as a versatile and reusable catalyst for transesterification of esters with alcohols under solvent-free conditions, Masazumi Tamura, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Green Chem., 15, 1641-1646 (2013).
    27. CeO2-catalyzed nitrile hydration to amide: reaction mechanism and active sites, Masazumi Tamura, Atsushi Satsuma, Ken-ichi Shimizu, Catal. Sci. Technol., 3, 1386-1393 (2013).
    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).
    29. Positive Effect of the Residual Templates within the MCM-41 Mesoporous Silica Channels in the Metal-Catalyzed Catalytic Reactions, K. Mori, T. Yamaguchi, S. Ikurumi, H. Yamashita, Chemical Communications, 49, 10468-10470 (2013).
    30. Iridium and Rhodium Complexes within a Macroreticular Acidic Resin: A Heterogeneous Photocatalyst for Visible-light Driven H2 Production without an Electron Mediator, K. Mori, Y. Kubota, H. Yamashita, Chemistry –An Asian Journal, 8, 3207-3213 (2013).
    31. Control of Physicochemical Properties and Catalytic activity of Tris(2,2’-bipyridine)iron(II) encapsulated within Zeolite Y cavity by Alkaline Earth Metal Cations, M. Martis, K. Mori, H. Yamashita, Dalton Transactions, 43, 1132-1138 (2014).
    32. Enhanced Activity and Selectivity in the One-pot Hydroxylation of Phenol by Pd/SiO2@Fe-containing Mesoporous Silica Core-shell Catalyst, S. Ikurumi, S. Okada, K. Nakatsuka, T. Kamegawa, K. Mori, H. Yamashita, Journal of Physical Chemistry C, 118, 575-581 (2014).
    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).
    41. Preparation of Skeletal Cu Catalysts by Thermal and Chemical Treatment of Cu-Ti Amorphous Alloys and their Enhanced Catalytic Activities, A. Nozaki, T. Kamegawa, T. Ohmichi, H. Yamashita, Bulletin of the Chemical Society of Japan, 86, 1002-1004 (2013).
    42. Highly Dispersed TaOx Nanoparticles Prepared by Electrodeposition as Oxygen Reduction Electrocatalysts for Polymer Electrolyte Fuel Cells, Jeongsuk Seo, Lan Zhao, Dongkyu Cha, Kazuhiro Takanabe, Marao Katayama, Jun Kubota, Kazunari Domen, J. Phys. Chem. C, 117, 11635-11646 (2013).
    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).
    44. Particle size dependence on oxygen reduction reaction activity of electrodeposited TaOx catalysts in acidic media, Jeongsuk Seo, Dongkyu Cha, Kazuhiro Takanabe, Jun Kubota, Kazunari Domen, Phys. Chem. Chem. Phys. 16, 895-898 (2013).
    45. Nb-doped TiO2 cathode catalysts for oxygen reduction reaction of polymer electrolyte fuel cells, Takuya Arashi, Jeongsuk Seo, Kazuhiro Takanabe, Jun Kubota, Kazunari Domen, Catal. Today, 233, 181-186 (2014).
    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).
    92. Electronic Excitation Spectra of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model with Perturbative Approach, R. Fukuda, M. Ehara, R. Cammi, J .Chem. Phys., 140, 064114-1-15 (2014).
    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).
    99. Kinetic energy decomposition scheme based on information theory, Y. Imamura, J. Suzuki, H. Nakai, J. Comput. Chem., 34, 2787-2795 (2013).
    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).
    101. Frozen core potential scheme with a relativistic electronic Hamiltonian: theoretical connection between the model potential and all-electron treatments”, J. Seino, M. Tarumi, H. Nakai, Chem. Phys. Lett., 592, 341-348 (2014).
    102. Doping and Alloying in Atomically Precise Gold Nanoparticles, R. Jin, K. Nobusada, Nano Res., 7, 285-300 (2014).
    103. Nonsuperatomic [Au23(SC6H11)16] Nanocluster Featuring Bipyramidal Au15 Kernel and Trimeric Au3(SR)4 Motif, A. Das, T. Li, K. Nobusada, C. Zeng, N. L. Rosi, R. Jin, J. Am. Chem. Soc., 135, 18264-18267 (2013).
    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).
    105. 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. Theor. Comp., 10, 1623-1630 (2014).
    106. The h-BN surface effect on CO oxidation reaction catalyzed by supported gold atom, M. Gao, A. Lyalin, T. Taketsugu, J. Phys.: Conf. Ser., 438, 012003 (2013).
    107. Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction, A. Lyalin, A. Nakayama, K. Uosaki, T. Taketsugu, Phys. Chem. Chem. Phys., 15, 2809-2820 (2013).
    108. CO oxidation on h-BN supported Au atom, M. Gao, A. Lyalin, T. Taketsugu, J. Chem. Phys., 138, 034701 (2013).
    109. The h-BN surface effect on CO oxidation reaction catalyzed by supported gold atom, M. Gao, A. Lyalin, T. Taketsugu, J. Phys.: Conf. Ser., 438, 012003 (2013).
    110. DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster, K. Sakata, K. Tada, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Mol. Phys., 112, 385-392 (2014).
    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).
    115. Bipod Dicyano Anchor Unit for Single Molecular Spintronic Devices, Yuta Tsuji, Takayuki Semoto, Kazunari Yoshizawa, ChemPhysChem, 14, 2470-2475 (2013).
    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).
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