Publications

Publications
  1. Taro Udagawa, Ikumi Hattori, Yusuke Kanematsu, Takayoshi Ishimoto, and Masanori Tachikawa, “Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron-induced intramolecular proton transfer reactions in 8-hydroxyquinoline” International Journal of Quantum Chemistry, 122 e26962 (2022).
  2. David Samuel Rivera Rocabado, Mika Aizawa, Tomohiro G. Noguchi, Miho Yamauchi, and Takayoshi Ishimoto, “Uncovering the mechanism of the hydrogen poisoning on Ru nanoparticles via density functional theory calculation” Catalysts, 10, 331 (2022).
  3. Dorra Mahdaoui, Chika Hirata, Kahori Nagaoka, Kun'ichi Miyazawa, Kazuko Fujii, Toshihiro Ando, Manef Abderrabba, Osamu Ito, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, Yoshihiro Nemoto, Kazuhito Tsukagoshi, and Takatsugu Wakahara, “Ambipolar to unipolar irreversible switching in nanosheet transistors: the role of ferrocene in fullerene/ferrocene nanosheets” Journal of Materials Chemistry C, 10, 3770-3774 (2022).
  4. Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, David, Samuel Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, and Takayoshi Ishimoto, “Hydrogen/deuterium transfer from anisole to methoxy radical: A theoretical study of a deuterium-labeled drug model” Journal of Physical Chemistry A, 126, 155-163 (2022). (Cover Imageに選出)
  5. David Samuel Rivera Rocabado, Tomohiro G. Noguchi, Shio Hayashi, Nobutaka, Maeda, Miho Yamauchi, and Takayoshi Ishimoto, “Adsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation exicitation infrared spectroscopy and density functional theory calculation” ACS Nano, 15, 20079-20086 (2021).
  6. Takashi Nomura, Tetsunari Kimura, Yusuke Kanematsu, Daichi Yamada, Keitaro Yamashita, Kunio Hirata, Go Ueno, Hironori Murakami, Tamao Hisano, Raika Yamagiwa, Hanae, Takeda, Chai Gopalasingam, Ryota Kousaka, Sachiko Yanagisawa, Osami Shoji, Takashi Kumasaka, Masaki Yamamoto, Yu Takano, Hiroshi Sugimoto, Takehiko Tosha, Minoru Kubo, and Yoshitsugu Shiro, “Short-lived intermediate in N2O generation by P450 NO reductase captured by time-resolved IR spectroscopy” Proceedings of the National Academy of Sciences of the United States of America, 118, 22101481118 (2021).
  7. Gerardo Valadez Huerta, Yusuke Nanba, Nor Diana, Binti, Zulkifli, David Samuel Rivera Rocabado, Takayoshi Ishimoto, and Michihisa Koyama, “First-principles calculations of stability, electronic structure, and sorption properties of nanoparticle systems” Journal of Computer Chemistry, Japan, 20, 23-47 (2021).
  8. Hiroto Eguchi, Takashi Kobayashi, Teppei Yamada, David Samuel Rivera Rocabado, Takayoshi Ishimoto, and Miho Yamauchi, “Inversely polarized thermo-electrochemical power generation via the reaction of an organic redox couple on a TiO2/Ti mesh electrode” Scientific Reports, 11, 13929 (2021).
  9. Takayoshi Ishimoto, Hiroki Sakagami, Yusuke Kanematsu, and Masanori Tachikawa, “H/D isotope effect between adsorbed water (H2O, D2O, and HDO) and H2O- and D2O-ice Ih(0001) basal surfaces based on the combined plane wave and localized basis set method” Applied Surface Science, 561, 150100 (2021).
  10. Hiroki Sakagami, Masanori Tachikawa, and Takayoshi Ishimoto, “Theoretical study of H/D isotope effect of CH4/CD4 adsorption on Rh(111) surface using combined plane wave and localized basis sets method” RSC Advances, 11, 10253-10257 (2021).
  11. Nuttapon Yodsin, Hiroki Sakagami, Taro Udagawa, Takayoshi Ishimoto, Siriporn Jungsuttiwong, and Masanori Tachikawa, “Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism” Molecular Catalysis, 504, 111486 (2021).
  12. Wataru Ito, Shingo Hattori, Mio Kondo, Hiroki Sakagami, Osamu Kobayashi, Takayoshi Ishimoto, and Kazuteru Shinozaki, “Dual emission from an iridium(III) complex/counter anion ion pair” Dalton Transactions, 50, 1887-1894 (2021).
  13. Hiroko X. Kondo, Yusuke Kanematsu, Gen Matsumoto, and Yu Takano, “PyDISH: database and analysis tools for heme porphyrin distorsion in hame protein” Database, baaa066 (2020).
  14. Takayoshi Ishimoto, Satoru Tsukada, Shin Wakitani, Kenji Sato, Daiki Saito, Yuki Nakanishi, Sakino Takase, Takashi Hamada, Joji Ohshita, and Hiroyuki Kai, “Model-based research toward design of innovative materials: Molecular weight prediction of bridged polysilsesquioxanes” RSC Advances, 10, 28595-28602 (2020).
  15. Osamu Kobayashi, Kunihiko Noda, Naohiko Ikuma, Dai Shiota, Takayoshi Ishimoto and Masanori Tachikawa, “Experimental and computational analyses of the oxidation mechanism of the poly(arylsilane) family as the side reaction during the baking process” Journal of Physical Chemistry C, 124, 16149-16158 (2020). (Cover Imageに選出)
  16. Hiroki Sakagami, Masanori Tachikawa, and Takayoshi Ishimoto, “Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method” International Journal of Quantum Chemistry, 120, e26275 (2020).
  17. Satoru Tsukada, Yuki Nakanishi, Hiroyuki Kai, Takayoshi Ishimoto, Kenta Okada, Yohei Adachi, Ichiro Imae, and Joji Ohshita, “NIR-shielding films based on PEDOT-PSS/polysiloxane and polysilsesquioxane hybrid” Journal of Applied Polymer Science, 137, 48367(1)-48367(10) (2020).
  18. Takatsugu Wakahara, Kahori Nagaoka, Akira Nakagawa, Chika Hirata, Yoshitaka Matsushita, Kun’ichi Miyazawa, Osamu Ito, Yoshiki Wada, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, and Kazuhito Tsukagoshi, “One-dimensional fullerene/porphyrin cocrystals: Near-infrared light sensing through component interactions” ACS Applied Materials & Interfaces, 12 2878-2883 (2020).
  19. Yasuhiro Matsumura, Yuki Koda, Hiroshi Yamada, Masahiko Shigetsu, Akihide Takami, Takayoshi Ishimoto, and Hiroyuki Kai, “Experimental and computational studies of CO and NO adsorption properties on Rh-based single nanosized catalysts” Journal of Physical Chemistry C, 124, 2953-2960 (2020).
  20. Masaaki Baba, Ayumi Kataoka, Akiko Nishiyama, Masatoshi Misono, Takayoshi Ishimoto, and Taro Udagawa, “Large amplitude motion on 9-methylanthracene: High-resolution spectroscopy and ab initio theoretical calculation” Chinese Journal of Chemical Physics, 33 8-12 (2020).
  21. David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama, “The effect of SnO2(110) supports on the geometrical and electronic properties of platinum nanoparticles” SN Applied Physics,1, 1485 (2019).
  22. Shu-Sheng Liu, Leton Chandra Saha, Albert Iskandarov, Takayoshi Ishimoto, Tomokazu Yamamoto, Yoshitaka Umeno, Syo Matsumura, and Michihisa Koyama, “Atomic structure observations and reactive dynamics simulations on triple phase boundaries in solid-oxide fuel cells” Communication Chemistry, 2, 48(1)-48(9) (2019).
  23. Shixue Liu, Takayoshi Ishimoto, and Michihisa Koyama “How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?” Applied Surface Science, 478, 1074-1080 (2019).
  24. David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama, “Theoretical approach to the sulfidation of the BaTiO3(001) surfaces and its effect on the H2 oxidation reaction and CH4 sequential dissociation” Journal of Physical Chemistry C, 122, 1437-1446 (2018).
  25. Nor Diana Binti Zulkifli, Takayoshi Ishimoto, Katsutoshi Sato, Takaaki Eboshi, Katsutoshi Nagaoka, and Michihisa Koyama, “Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys” Applied Catalysis A: General, 568, 176-182 (2018).
  26. Shun Dekura, Hirokazu Kobayashi, Ryuichi Ikeda, Mitsuhiko Maesato, Haruka Yoshino, Masaaki Ohba, Takayoshi Ishimoto, Shogo Kawaguchi, Yoshiki Kubuta, Satoru Yoshioka, Syo Matsumura, Takeharu Sugiyama, and Hiroshi Kitagawa, “The electronic state of hydrogen in the alpha-phase of the hydrogen-storage material PdH(D)x: Does a chemical bond between palladium and hydrogen exist?” Angewandte Chemie International Edition, 57, 9823-9827 (2018).
  27. Takayoshi Ishimoto and Michihisa Koyama, “Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles” Journal of Chemical Physics, 148, 034705 (2018).
  28. Takayoshi Ishimoto and Hiroyuki Kai, “Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111)” International Journal of Quantum Chemistry, 118, e25452 (2018). (Cover Imageに選出)
  29. Yusuke Nanba, Takayoshi Ishimoto, and Michihisa Koyama,“Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study” Journal of Physical Chemistry C, 121, 27445-27452 (2017).
  30. Shixue Liu, Arief Muhammad, Kazuya Mihara, Takayoshi Ishimoto, Tomofumi Tada, and Michihisa Koyama, “Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on an Extensive Literature Survey and Exhaustive Simulations” Journal of Physical Chemistry C, 121, 19069-19079 (2017).
  31. Yusuke Nanba, Tatsuki Tsutsumi, Takayoshi Ishimoto, and Michihisa Koyama, “Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework” Journal of Physical Chemistry C, 121, 14611-14617 (2017).
  32. Shixue Liu, Shusheng Liu, Leton Chandra Saha, Albert Iskandarov Zhenjun Jiao, Shotaro Hara, Takayoshi Ishimoto, Tomofumi Tada, Yoshitaka Umeno, Naoki Shikazono, Syo Matsumura, and Michihisa Koyama, “Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction” ECS Transactions, 78(1), 2835-2844 (2017).
  33. Takayoshi Ishimoto, Kenji Sato, and Michihisa Koyama, “Theoretical Study on Oxygen Vacancy Formation at LSC/GDC Interface” ECS Transactions, 78(1), 869-874 (2017).
  34. Michihisa Koyama and Takayoshi Ishimoto, “First-Principles Study on Oxygen Reduction Reaction over La1-xSrxCoO3-d” ECS Transactions, 77(10), 75-80 (2017).
  35. Takayoshi Ishimoto, Masaaki Baba, Umpei Nagashima, Naofumi Nakayama, and Michihisa Koyama, “Theoretical Study on Rotational Constants of CH3O/CD3O Induced by Geometrical Isotope Effect” Journal of Computer Chemistry, Japan, 15, 199-202 (2016).
  36. Takayoshi Ishimoto and Michihisa Koyama, “Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene” Journal of Computer Chemistry, Japan, 15, 85-86 (2016).
  37. Kazuhide Nakao, Takayoshi Ishimoto, and Michihisa Koyama, “Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition” Journal of Physical Chemistry C, 120 16641-16648 (2016).
  38. Katsutoshi Sato, Hiroyuki Tomonaga, Tomokazu Yamamoto, Syo Matsumura, Nor Diana Binti Zulkifli, Takayoshi Ishimoto, Michihisa Koyama, Kohei Kusada, Hirokazu Kobayashi, Hiroshi Kitagawa, and Katsutoshi Nagaoka, “A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles” Scientific Reports, 6, 28265(1)-28265(7) (2016).
  39. Tomoe Yayama, Takayoshi Ishimoto, and Michihisa Koyama “Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys” Journal of Alloys and Compounds, 662, 404-408 (2016).
  40. Takayoshi Ishimoto and Michihisa Koyama “Electronic Structure and Phase Stability of PdPt Nanoparticles” The Journal of Physical Chemistry Letters, 7, 736-740 (2016).
  41. Marina Hashimoto, Takayoshi Ishimoto, Masanori Tachikawa, and Taro Udagawa “Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems” International Journal of Quantum Chemistry, 116, 961-967 (2016).
  42. Takayoshi Ishimoto, Yumi Ito, Tomofumi Tada, Ryo Oike, Takashi Nakamura, Koji Amezawa, and Michihisa Koyama “Theoretical study on temperature-effect of electronic structure and spin state in LaCoO3 by using density functional theory” Solid State Ionics, 285, 195-201 (2016).
  43. Yusuke Nanba, David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama, “First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst” ECS Transactions, 75(14), 717-721 (2016).
  44. Tomoe Yayama, Takayoshi Ishimoto, and Michihisa Koyama “Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys” Journal of Alloys and Compounds, 653, 444-452 (2015).
  45. Shixue Liu, Takayoshi Ishimoto, and Michihisa Koyama “First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-gas Triple Phase Boundaries in a Solid Oxide Fuel Cells ” The Journal of Physical Chemistry C, 119, 27603-27608 (2015).
  46. Takayoshi Ishimoto, Yuichi Inadomi, Hiroaki Honda, and Michihisa Koyama “Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles” Journal of Computer Chemistry, Japan, 14, 52-53 (2015).
  47. Shixue Liu, Takayoshi Ishimoto, and Michihisa Koyama “First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles” International Journal of Quantum Chemistry, 115, 1597-1605 (2015). (Cover Imageに選出)
  48. Shixue Liu, Takayoshi Ishimoto, and Michihisa Koyama “First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface” Applied Surface Science, 333, 86-91 (2015).
  49. Taufiq Bin Nur, Yasunori Kikuchi, Takayoshi Ishimoto, Kuniaki Honda, and Michihisa Koyama “Conceptual Study of Light Integrated Gasification Fuel Cell Based on Thermodynamic Process Simulation” Applied Energy,147, 486-499 (2015).
  50. Takayoshi Ishimoto, Yumi Hamatake, Hiroki Kazuno, Takayuki Kishida, and Michihisa Koyama “Theoretical study on support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode” Applied Surface Science, 324, 76-81 (2015).
  51. David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama “Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surface of BaTiO3(001)” ECS Transactions, 68(1), 3177-3185 (2015).
  52. Leton Chandra Saha, Albert Iskandarov, Kazuhide Nakao, Takayoshi Ishimoto, Yoshitaka Umeno, and Michihisa Koyama “Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling” ECS Transactions, 68(1), 2943-2949 (2015).
  53. Ching-Tang Lin, Takayoshi Ishimoto, and Michihisa Koyama “Theoretical Analysis of Cation Diffusion Pathway in SOFC Interlayer” ECS Transactions, 68(1), 2471-2478 (2015).
  54. Takayoshi Ishimoto, Kenji Sato, Haruhiko Kohno, and Michihisa Koyama “Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3” ECS Transactions, 68(1), 651-655 (2015).
  55. Bin Nur Taufiq, Yasunori Kikuchi, Takayoshi Ishimoto, Kuniaki Honda, and Michihisa Koyama “Sensitivity Analysis for the Efficiency Improvement of a Light Integrated Gasification Fuel Cell Power Plant” ECS Transactions, 68(1), 333-342 (2015).
  56. Takayoshi Ishimoto “Theoretical Study on Wettability of Graphene/Water Interface” AIP Proceedings, 1702, 090052 (2015).
  57. 長尾歩, 石元孝佳, 古山通久, 宮村弘, ジョン クヤ, バラチャンドラン ジャヤデワン, “Ni-Ptナノ粒子におけるPt拡散特性の分子動力学的解析” 日本コンピュータ化学会誌, 14, 83-84 (2015).
  58. 林敬堂, 石元孝佳, 古山通久, “固体酸化物形燃料電池の電解質におけるカチオンの拡散経路の理論解析” 日本コンピュータ化学会誌, 14, 92-93 (2015).
  59. Taro Udagawa, Takayoshi Ishimoto, and Masanori Tachikawa “H/D isotope effect on structures binding energies, and basis set superposition errors in F-(H2O)n (n = 1-3) clusters” Chemical Physics, 441, 101-108 (2014).
  60. Kazuhide Nakao, Takayoshi Ishimoto, and Michihisa Koyama “Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve” Journal of Physical Chemistry C, 118, 15766-15772 (2014).
  61. Takayoshi Ishimoto and Michihisa Koyama “Theoretical Study on Interaction Energy Between Water and Graphene Model Compounds” Journal of Computer Chemistry, Japan, 13, 171-172 (2014).
  62. Takayoshi Ishimoto, Hiroki Kazuno, Takayuki Kishida, and Michihisa Koyama “Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell” Solid State Ionics, 262, 328-331 (2014).
  63. Teppei Ogura, Takayoshi Ishimoto, and Michihisa Koyama “Density Functional Theory Study on Sulfur Poisoning in Solid Oxide Fuel Cells: Effects of Surface and Subsurface Sulfur Atoms” Journal of Chemical Engineering of Japan, 47, 793-800 (2014).
  64. Anli Yang, Osami Sakata, Kohei Kusada, Tomoe Yayama, Hideki Yoshikawa, Takayoshi Ishimoto, Michihisa Koyama, Hirokazu Kobayashi, and Hiroshi Kitagawa “The valence band structure of AgxRh1-x alloy nanoparticles” Applied Physics Letters, 105, 15309(1)-15309(4) (2014).
  65. David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama “Theoretical Study of the Sulfur Effect on the Properties of BaTiO3 as Anode for Solid Oxide Fuel Cells” Proceedings of 11th European SOFC&SOEC Forum, B0621 (2014).
  66. Bin Nur Taufiq, Takayoshi Ishimoto, Yasunori Kikuchi, Kuniaki Honda, and Michihisa Koyama “Thermodynamic Modeling and Parametric Study of an Integrated Gasification Fuel Cell Combined Cycle (IGFC)” Proceedings of 11th European SOFC&SOEC Forum, A1222 (2014).
  67. Taro Udagawa, Takayoshi Ishimoto, and Masanori Tachikawa “Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method” Molecules, 18, 5209-5220 (2013).
  68. Takayoshi Ishimoto, Teppei Ogura, Michihisa Koyama, Lifen Yang, Shozo Kinoshita, Teppei Yamada, Makoto Tokunaga, and Hiroshi Kitagawa “A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework” The Journal of Physical Chemistry C, 117, 10607-10614 (2013).
  69. Michihisa Koyama, Haruhiko Kohno, Teppei Ogura, and Takayoshi Ishimoto “Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies” The Journal of Computer Chemistry, Japan, 12, 1-7 (2013).
  70. Takayoshi Ishimoto, Yumi Ito, Haruhiko Kohno, and Michihisa Koyama “Density Functional Theory Calculation of Spin-State Transition in LaCoO3” ECS Transactions, 57(1), 2655-2661 (2013).
  71. Shixue Liu, Takayoshi Ishimoto, Haruhiko Kohno, and Michihisa Koyama “First-Principles Calculations of The Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface” ECS Transactions, 57(1), 2429-2436 (2013).
  72. Leton Chandra Saha, Kazuhide Nakao, Haruhiko Kohno, Takayoshi Ishimoto, and Michihisa Koyama “Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field” ECS Transactions, 57(1), 2649-2654 (2013).
  73. David Samuel Rivera, Takayoshi Ishimoto, and Michihisa Koyama “Density Functional Theory Study on The Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode” ECS Transactions, 57(1), 2723-2732 (2013).
  74. Kazuhide Nakao, Haruhiko Kohno, Takayoshi Ishimoto, and Michihisa Koyama “Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet” ECS Transactions, 57(1), 1407-1414 (2013).
  75. Teppei Ogura, Haruhiko Kohno, Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama, Hisayoshi Tsukikawa, and Masaki Tajima “Detailed Kinetic Modeling for SOFC Ni Pattern Anodes Fuelled by Methane” ECS Transactions, 57(1), 2865-2870 (2013).
  76. Haruhiko Kohno, Shixue Liu, Teppei Ogura, Takayoshi Ishimoto, Dayadeep Monder, Kunal Karan, and Michihisa Koyama “Detailed Transport-Reaction Models for SOFC Ni-YSZ Patterned Anodes: Critical Impurity” ECS Transactions, 57(1), 2821-2830 (2013).
  77. Takayoshi Ishimoto and Masanori Tachikawa “Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals” Ferroelectrics, 433, 170-179 (2012).
  78. Takayoshi Ishimoto and Masanori Tachikawa “Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid” Solid State Phenomena, 189, 169-177 (2012).
  79. Takayoshi Ishimoto and Michihisa Koyama “Theoretical Study on Solubility from Pt Electrocatalyst and reactivity in Electrolyte Environment of Pt Complex in PEFC” International Journal of Electrochemistry, 318461 (2012).
  80. Yasuyuki Kowaka, Naofumi, Nakayama, Takayoshi Ishimoto, Umpei Nagashima, Takaya Yamanaka, Naofumi Ozawa, Masaaki Baba “Internal conversion in the S11B3u state of pyrene” Chemical Physics, 400, 178-184 (2012).
  81. Takayoshi Ishimoto and Michihisa Koyama “A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell” Membranes, 2(3), 395-414 (2012).
  82. Takayoshi Ishimoto and Michihisa Koyama “Molecular dynamics simulation based on multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+” Chemical Physics, 392, 166-169 (2012).
  83. Mchihisa Koyama, Yuki Amano, Shixue Liu, and Takayoshi Ishimoto “Reaction Mechanism of Ethanol Oxidation over Gold Catalyst under Alkaline Environment” ECS Transactions, 50(2), 1907-1912 (2012).
  84. Bin Nur Taufiq, Takayoshi Ishimoto, and Michihisa Koyama “Feasibility study of SOFC as Heat and Power for Buildings” 10th European SOFC Forum, 118-126 (2012).
  85. Saif Ullah, Takayoshi Ishimoto, Mike P. Williamson, and Erik P. Hansen “Ab Initio Calculation of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines” The Journal of Physical Chemistry B, 115, 3208-3215 (2011).
  86. Yoshitake Suganuma, Yasuyuki Kowaka, Noritaka Ashizawa, Naofumi Nakayama, Hitoshi Goto, Takayoshi Ishimoto, Umpei Nagashima, Tadashi Ueda, Takaya Yamanaka, Nobuyuki Nishi, and Masaaki Baba, “Mode-Selective internal conversion of perylene” Molecular Physics, 109, 1831-1840 (2011).
  87. Yoko Kikuta, Takayoshi Ishimoto, and Umpei Nagashima “Geometrical and kinetic isotope effect on SN2 chemical reactions using multi-component molecular orbital method” Computational and Theoretical Chemistry, 975, 138-141 (2011).
  88. Takayoshi Ishimoto, Teppei Ogura, and Michihisa Koyama “Stability and hydration structure of model perfluorosulfonic acid compound systems, CF3SO3H(H2O)n (n=1-4), and its isotopomer by the direct treatment of H/D nuclear quantum effects” Computational and Theoretical Chemistry, 975, 92-98 (2011).
  89. Naoto Shimizu, Takayoshi Ishimoto, and Masanori Tachikawa “Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method” Theoretical Chemistry Accounts, 130, 679-685 (2011).
  90. Hiroyuki Teramae, Takayoshi Ishimoto, and Umpei Nagashima “Mixing parameters for geometry optimization using the Hamiltonian algorithm” Theoretical Chemistry Accounts,130, 671-678 (2011).
  91. Masaaki Baba, Yasuyuki Kowaka, Umpei Nagashima, Takayoshi Ishimoto, Hitoshi Goto, and Naofumi Nakayama “Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation” The Journal of Chemical Physics, 135, 054305(1)-054305(5) (2011).
  92. Takayoshi Ishimoto, Teppei Ogura, Minoru Umeda, and Michihisa Koyama “Theoretical Study on Dissociation and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst” The Journal of Physical Chemistry C, 115, 3136-3142 (2011).
  93. Takashi Tokumasu, Izumi Ogawa, Michihisa Koyama, Takayoshi Ishimoto, and Akira Miyamoto “A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane” Journal of The Electrochemical Society, 158, B175-179 (2011).
  94. Takayoshi Ishimoto, Teppei Ogura, and Michihisa Koyama “Theoretical Study on Chemical Degradation Mechanism of Nafion Side Chain by the Attack of OH Radical in Polymer Electrolyte Fuel Cell” ECS Transactions, 35(27), 1-6 (2011).
  95. Kazuhide Nakao, Teppei Ogura, Takayoshi Ishimoto, and Michihisa Koyama “Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell” ECS Transactions, 35(1), 1661-1667 (2011).
  96. Teppei Ogura, Kazuhide Nakao, Takayoshi Ishimoto, and Michihisa Koyama “Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory” ECS Transactions, 35(1), 853-858 (2011).
  97. Hiroaki Umeda, Yuichi Inadomi, Toshio Watanabe, Toru Yagi, Takayoshi Ishimoto, Tsutomu Ikegami, Hiroto Tadano, Tetsuya Sakurai, and Umpei Nagashima “Parallel Fock Matrix Construction with Distributed Shared Memory Model for the FMO-MO Method” Journal of Computational Chemistry, 31, 2381-2388 (2010).
  98. Takayoshi Ishimoto, Ryo Nagumo, Teppei Ogura, Takashi Ishihara, Boyeong Kim, Akira Miyamoto, and Michihisa Koyama “Chemical Degradation Mechanism of Model Compound, CF3(CF2)3O(CF2)2OCF2SO3H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs” Journal of The Electrochemical Society, 157, B1305-1309 (2010).
  99. Lifen Yang, Shozo Kinoshita, Teppei Yamada, Seiichi Kanda, Hiroshi Kitagawa, Makoto Tokunaga, Takayoshi Ishimoto, Teppei Ogura, Ryo Nagumo, Akira Miyamoto and Michihisa Koyama “A Metal-Organic-Framework as an Electrocatalyst for Ethanol Oxidation” Angewandte Chemie International Edition, 49, 5348-5351 (2010).
    (“Hot paper by Editor’s choice” として選出)
  100. Yasuyuki Kowaka, Yoshitake Suganuma, Noritaka Ashizawa, Naofumi Nakayama, Hitoshi Goto, Takayoshi Ishimoto, Umpei Nagashima, and Masaaki Baba “Ultrahigh-resolution laser spectroscopy of the S11B2u ← S01Agtransition of perylene” Journal of Molecular Spectroscopy, 260, 72-76 (2010).
  101. Takayoshi Ishimoto and Masanori Tachikawa “Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules” The Journal of Computer Chemistry, Japan, 9, 15-20 (2010).
  102. Takayoshi Ishimoto and Masanori Tachikawa “Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions” The Journal of Computer Chemistry, Japan, 9, 1-8 (2010).
  103. Teppei Ogura, Takayoshi Ishimoto, Ryo Nagumo, and Michihisa Koyama “Computational Study for Sulfur Poisoning on a SOFC Anode Using Density Functional Theory” Proceeding of 9th European SOFC Forum, p7-128 (2010).
  104. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect” International Journal of Quantum Chemistry, 109, 2677-2694 (2009).
  105. Masaaki Baba, Motohisa Saito, Kunio Taguma, Keisuke Shinohara, Kazuto Yoshida, Yosuke Semba, Shunji Kasahara, Naofumi Nakayama, Hitoshi Goto, Takayoshi Ishimoto, and Umpei Nagashima “Structure and excited-state dynamics of anthracene: Ultrahigh-resolution spectroscopy and theoretical calculation” The Journal of Chemical Physics, 130, 134315(1)-134315(9) (2009).
  106. Masaaki Baba, Koichi Mori, Motohisa Saito, Yasuyuki Kowaka, Yuki Noma, Shunji Kasahara, Takaya Yamanaka, Hatsuhiko Okuyama, Takayoshi Ishimoto, and Umpei Nagashima “CH3 Internal Rotation in the S0 and S1 States of 9-Methylanthracene” The Journal of Physical Chemistry A, 113, 2366-2371 (2009).
  107. Takashi Tokumasu, Izumi Ogawa, Takayoshi Ishimoto, Michihisa Koyama, and Akira Miyamoto “A DFT Study for the Durability of Perfluorosulfonic Acid Membrane” ECS Transactions, 25(1), 765-772 (2009).
  108. Takayoshi Ishimoto, Teppei Ogura, Ryo Nagumo, and Michihisa Koyama “Theoretical Study on Dissolved Structure of Pt Complex in Polymer Electrolyte Fuel Cell” ECS Transactions, 25(1), 799-806 (2009).
  109. Teppei Ogura, Takayoshi Ishimoto, Ryo Nagumo, and Michihisa Koyama “Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator” ECS Transactions, 25(2), 1847-1853 (2009).
  110. Yoko Kikuta, Takayoshi Ishimoto, and Umpei Nagashima “Deuterium-substituted water-ammonia mixed trimer clusters, (H2O)n-3(NH3)n (n = 0, 1, 2, 3): Interaction energy, hydrogen bond structures, and Mulliken population” Chemical Physics, 354, 218-224 (2008).
  111. Takayoshi Ishimoto, Yasuyuki Ishihara, Hiroyuki Teramae, Masaaki Baba, and Umpei Nagashima “H/D isotope effect in methyl torsional interaction of acetone, as calculated by a multi-component molecular orbital method” The Journal of Chemical Physics, 129, 214116(1)-214116(8) (2008).
  112. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Analytical Optimization of Exponent Values in Protonic and Deuteronic Gaussian-Type Functions by Elimination of Translational and Rotational Motions from Multi-Component Molecular Orbital Method” International Journal of Quantum Chemistry, 108, 472-481 (2008).
  113. Hiroyuki Teramae, Kazushige Ohtawara, Takayoshi Ishimoto, and Umpei Nagashima “Molecular Structure Optimization and Molecular Dynamics Using Hamiltonian Algorithm: Structures of Benzodiazepine Minor Tranquilizers -Towards Non-Empirical Drug Design-” Bulletin of the Chemical Society of Japan, 81, 1094-1102 (2008).
  114. Yoko Kikuta, Takayoshi Ishimoto, and Umpei Nagashima “Geometrical and Kinetic Isotope Effects in R-H(D)...R Type Intramolecular Hydrogen Bonds ( R = CH2, NH, and O) using a Multi-Component Molecular Orbital Method” Bulletin of the Chemical Society of Japan, 81, 820-825 (2008).
  115. Takayoshi Ishimoto, Yasuyuki Ishihara, Hiroyuki Teramae, Masaaki Baba, and Umpei Nagashima “H/D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method” The Journal of Chemical Physics, 128, 184309(1)-184309(7) (2008).
  116. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule” The Journal of Chemical Physics, 128, 164118(1)-164118(9) (2008).
  117. Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, Hiroaki Umeda, Yuichi Inadomi, and Umpei Nagashima “FMO-MO Method as an Initial Guess Generation for SCF Calculation: Case of (-)-Epicatechin Gallate with STO-3G Basis Set” Bulletin of the Chemical Society of Japan, 81, 254-256 (2008).
  118. Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, and Umpei Nagashima “Ab Initio MO-MD Simulation based on the Fragment MO Method. A Case of (-)-Epicatechin Gallate with STO-3G Basis Set” Bulletin of the Chemical Society of Japan, 81, 110-112 (2008).
  119. Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, and Umpei Nagashima “Difference of the Potential Energy Surface for Ring Rotation of (-)-Epicatechin Gallate with STO-3G Basis Set” Bulletin of the Chemical Society of Japan, 80, 1939-1941 (2007).
  120. Toshio Watanabe, Yuichi Inadomi, Takayoshi Ishimoto, Hiroaki Umeda, Tetsuya Sakurai, and Umpei Nagashima “Molecular Orbital Calculation for Large Molecule” The Journal of Computer Chemistry, Japan, 6, 217-226 (2007).
  121. 佐藤麗, 寺前裕之, 石元孝佳, 長嶋雲兵 “生体分子の分子動力学シミュレーションにおける孤立的な時間刻みの範囲 -グリシン, アラニン, バリン, ロイシン, イソロイシン3量体-” 日本コンピュータ化学会誌, 6, 295-300 (2007).
  122. 土屋恭平, 寺前裕之, 渡邉寿雄, 石元孝佳, 長嶋雲兵 “高次元アルゴリズム(HA: Hamiltonian Algorithm)を用いたEnkephalinの立体構造の分子動力学的研究 –HAに現れるmixing係数の効果–” 日本コンピュータ化学会誌, 6, 275-282 (2007).
  123. Yasuaki Itou, Seiji Mori, Taro Udagawa, Masanori Tachikawa, Takayoshi Ishimoto, and Umpei Nagashima “Quantum Treatment of Hydrogen Nuclei in Primary kinetic isotope Effects in a Termal [1, 5]-Sigmatropic Hydrogen(or Deuterium) Shift from (Z)-1, 3-Pentadiene” The Journal of Physical Chemistry A, 111, 261-267 (2007).
  124. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons” The Journal of Chemical Physics, 125, 144103(1)-144103(8) (2006). (Virtual Journal of Biological Physics Research, 12(8)に選出)
  125. Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, and Umpei Nagashima “Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method” The Journal of Physical Chemistry A, 110, 7279-7285 (2006).
  126. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules” The Journal of Chemical Physics, 124, 014112(1)-014112(9) (2006). (Virtual Journal of Biological Physics Research, 11(2)に選出)
  127. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Analysis of Exponent Values in Gaussian-Type Function for Development of Protonic and Deuteronic Basis Functions” International Journal of Quantum Chemistry, 106, 1465-1476 (2006).
  128. Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, and Umpei Nagashima “Isotope Effect on Hydrogen(deuterium)-Absorbing Pt Clusters Calculated by Multi-Component Molecular Orbital Method” Journal of the Physical Society of Japan, 74, 3112-3116 (2005).
  129. Takayoshi Ishimoto, Masanori Tachikawa, Hiroaki Tokiwa, and Umpei Nagashima “Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction, as calculated by the multi-component molecular orbital method” Chemical Physics, 314, 231-237 (2005).
  130. Takayoshi Ishimoto, Hiroaki Tokiwa, Hiroyuki Teramae, and Umpei Nagashima “Theoretical Study of intramolecular interaction energies during dynamics simulations of oligopeptides by the fragment molecular orbital-Hamiltonian algorithm method” The Journal of Chemical Physics, 122, 094905(1)-094905(8) (2005). (Virtual Journal of Biological Physics Research, 9(5)に選出)
  131. Takayoshi Ishimoto, Hiroaki Tokiwa, Hiroyuki Teramae, and Umpei Nagashima “Development of an ab initio MO-MD program based on fragment MO method - an attempt to analyze the fluctuation of protein” Chemical Physics Letters, 387, 460-465 (2004).
  132. Takayoshi Ishimoto, Masanori Tachikawa, Miho Yamauchi, Hiroshi Kitagawa, Hiroaki Tokiwa, and Umpei Nagashima “Isotope Effect in Hydrogen/Deuterium-absorbing Pd Nanoparticles Revealed by X-ray Powder Diffraction and by a Multi-Component MO Method” Journal of the Physical Society of Japan, 73, 1775-1780 (2004).
  133. Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, and Umpei Nagashima “The geometrical isotope effect of C-H...O type hydrogen bonds revealed by multi-component molecular orbital calculation” Chemical Physics Letters, 389, 236-240 (2004).
  134. Takayoshi Ishimoto, Masanori Tachikawa, Miho Yamauchi, Hiroshi Kitagawa, Hiroaki Tokiwa, and Umpei Nagashima “Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation” Chemical Physics Letters, 372, 503-507 (2003).
  135. Masanori Tachikawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Hirofumi Kasatani, and Kiyoshi Deguchi “First-Principle Calculation on Isotope Effect in KH2PO4 and KD2PO4 of Hydrogen-Bonded Dielectric Materials. Approach with Dynamic Extended Molecular Orbital Method” Ferroelectrics, 268, 3-10 (2002).
  1. 山田鉄兵, 山内美穂, 石元孝佳 “プロトン共役電子移動反応を利用した熱化学電池” セラミックス, 56(2), 96-99 (2021).
  2. 石元孝佳, 古山通久 “分子シミュレーションのプロトニクスへの応用展開” 電気化学, 86, 4-9 (2018).
  3. 古山通久, 屋山巴, 石元孝佳, 楊安麗, 坂田修身, 吉川英樹, 草田康平, 小林浩和, 北川宏 “電子論から見る元素間融合による新機能の創製:人工パラジウムの電子状態の初観測” 検査技術, 20(8), 16-20 (2015).
  4. 古山通久, 石元孝佳, 原祥太郎, 小倉鉄平, 河野晴彦, 多田朋史, 梅野宣崇, 松村晶, 鹿園直毅 “電極の材料・構造設計に向けたマルチスケール・マルチフィジックスアプローチ” 燃料電池, 13(2), 77-82 (2014).
  5. Takayoshi Ishimoto and Michihisa Koyama “A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell” Membranes, 2(3), 395-414 (2012).
  6. 古山通久, 石元孝佳 “リチウムイオン電池電極構造最適化に向けたシミュレーション技術の活用” 化学工業, 62(11), 42-46 (2011).
  7. 古山通久, 石元孝佳, 小倉鉄平, 木下昌三, 北川宏 “非貴金属でのエタノール電気化学酸化を可能とする多孔性金属錯体触媒” , 燃料電池, 47(201), 39-43 (2011).
  8. Takayoshi Ishimoto, Masanori Tachikawa, and Umpei Nagashima “Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect” International Journal of Quantum Chemistry, 109, 2677-2694 (2009).
  9. 長嶋雲兵, 渡邉寿雄, 稲富雄一, 石元孝佳, 梅田宏明, 桜井鉄也 “グリッド技術を用いた大規模分子軌道計算プログラムの開発 -FMO-MO法によるLyzozymeの溶媒和と分子構造-” 日本化学会情報化学部会誌, 25, 40-46 (2007).
  10. 石元孝佳 “核の量子効果を取り込んだMO計算 -水素結合・同位体効果の起源解明に向けて-” AIST TODAY, (1), 25 (2005).
  1. Takayoshi Ishimoto and Michihisa Koyama “Theoretical Aspects of Gold Nano-Catalyst for Ethanol and Glucose Oxidation” in “Nanomaterials for Direct Alcohol Fuel Cells” Pan Stanford Publishing Ed. by Yixuan Wang (2015).
  2. 古山通久, 小倉鉄平, 南雲亮, 石元孝佳 “固体酸化物形燃料電池のロードマップ” , pp. 279-285, “実装可能なエネルギー技術で築く未来 -骨太のエネルギーロードマップ2” 化学工学会エネルギー部会編集, 化学工学会, 10月 (2010) 化学工業社.