TAKAYOSHI ISHIMOTO

Last Updated :2025/04/03

Affiliations, Positions
Graduate School of Advanced Science and Engineering, Professor
E-mail
tishimohiroshima-u.ac.jp

Basic Information

Academic Degrees

  • Rikkyo University
  • Rikkyo University

Educational Activity

Course in Charge

  1. 2025, Liberal Arts Education Program1, 4Term, Industry and Technology
  2. 2025, Liberal Arts Education Program1, 1Term, Introductory Seminar for First-Year Students
  3. 2025, Undergraduate Education, 2Term, Physical Chemistry III
  4. 2025, Undergraduate Education, Second Semester, Chemical Experiments II
  5. 2025, Undergraduate Education, Year, Graduation Thesis
  6. 2025, Graduate Education (Master's Program) , 1Term, Special Exercises on Applied Chemistry A
  7. 2025, Graduate Education (Master's Program) , 2Term, Special Exercises on Applied Chemistry A
  8. 2025, Graduate Education (Master's Program) , 3Term, Special Exercises on Applied Chemistry B
  9. 2025, Graduate Education (Master's Program) , 4Term, Special Exercises on Applied Chemistry B
  10. 2025, Graduate Education (Master's Program) , 3Term, Special Exercises on Applied Chemistry B
  11. 2025, Graduate Education (Master's Program) , 4Term, Special Exercises on Applied Chemistry B
  12. 2025, Graduate Education (Master's Program) , Academic Year, Special Study on Applied Chemistry
  13. 2025, Graduate Education (Master's Program) , 1Term, Sustainability Materials Science
  14. 2025, Graduate Education (Master's Program) , 1Term, Special Exercises on Smart Innovation A
  15. 2025, Graduate Education (Master's Program) , 2Term, Special Exercises on Smart Innovation A
  16. 2025, Graduate Education (Master's Program) , 3Term, Special Exercises on Smart Innovation A
  17. 2025, Graduate Education (Master's Program) , 4Term, Special Exercises on Smart Innovation A
  18. 2025, Graduate Education (Master's Program) , 3Term, Special Exercises on Smart Innovation B
  19. 2025, Graduate Education (Master's Program) , 4Term, Special Exercises on Smart Innovation B
  20. 2025, Graduate Education (Master's Program) , Academic Year, Special Study on Smart Innovation
  21. 2025, Graduate Education (Master's Program) , Academic Year, Special Study on Smart Innovation
  22. 2025, Graduate Education (Master's Program) , First Semester, Introduction to Digital Manufacturing
  23. 2025, Graduate Education (Master's Program) , 2Term, Materials Simulation
  24. 2025, Graduate Education (Doctoral Program) , Academic Year, Special Study on Smart Innovation

Research Activities

Academic Papers

  1. Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning, COMPUTATIONAL MATERIALS SCIENCE, 221, 20230325
    Link to Paper Search Results by DOI
  2. Electronic, vibrational, and rotational analysis of 1,2-benzanthracene by high-resolution spectroscopy referenced to an optical frequency comb, JOURNAL OF CHEMICAL PHYSICS, 157(23), 20221221
    Link to Paper Search Results by DOI
  3. 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(19), 20221005
    Link to Paper Search Results by DOI
  4. Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations, CATALYSTS, 12(3), 202203
    Link to Paper Search Results by DOI
  5. Adsorption States of N-2/H-2 Activated on Ru Nanoparticles Uncovered by Modulation-Excitation Infrared Spectroscopy and Density Functional Theory Calculations, ACS NANO, 15(12), 20079-20086, 20211228
    Link to Paper Search Results by DOI
  6. Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework, JOURNAL OF PHYSICAL CHEMISTRY C, 121(27), 14611-14617, 2017
  7. Internal conversion in the S-1 B-1(3u) state of pyrene, CHEMICAL PHYSICS, 400, 178-184, 2012
  8. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+, CHEMICAL PHYSICS, 392(1), 166-169, 2012
  9. Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons, JOURNAL OF CHEMICAL PHYSICS, 125(14), 2006
  10. Quantum treatment of hydrogen nuclei in primary kinetic isotope effects in a thermal [1,5]-sigmatropic hydrogen (or deuterium) shift from (Z)-1,3-pentadiene, JOURNAL OF PHYSICAL CHEMISTRY A, 111(2), 261-267, 2007
  11. Difference in the potential energy surfaces from the fragment MO method and conventional ab initio SCF-MO method. A case of a surface for ring rotation of (-)-epicatechin gallate using the STO-3G basis set, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 80(10), 1939-1941, 2007
  12. Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 108(3), 472-481, 2008
  13. 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(1), 110-112, 2008
  14. FMO-MO method as an initial guess generation for SCF calculation: Case of (-)-epicatechin gallate, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 81(2), 254-256, 2008
  15. 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, JOURNAL OF CHEMICAL PHYSICS, 128(16), 2008
  16. H/D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method, JOURNAL OF CHEMICAL PHYSICS, 128(18), 2008
  17. Geometrical and kinetic isotope effects on 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(7), 820-825, 2008
  18. Molecular Structure Optimization and Molecular Dynamics Using Hamiltonian Algorithm: Structure of Benzodiazepine Minor Tranquilizers-Towards Non-Empirical Drug Design, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 81(9), 1094-1102, 2008
  19. H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method, JOURNAL OF CHEMICAL PHYSICS, 129(21), 2008
  20. 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(1-3), 218-224, 2008
  21. CH3 Internal Rotation in the S-0 and S-1 States of 9-Methylanthracene, JOURNAL OF PHYSICAL CHEMISTRY A, 113(11), 2366-2371, 2009
  22. Structure and excited-state dynamics of anthracene: Ultrahigh-resolution spectroscopy and theoretical calculation, JOURNAL OF CHEMICAL PHYSICS, 130(13), 2009
  23. Review of Multicomponent Molecular Orbital Method for Direct Treatment of Nuclear Quantum Effect, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(12), 2677-2694, 2009
  24. Ultrahigh-resolution laser spectroscopy of the S-1 B-1(2u) <- S-0 (1)A(g) transition of perylene, JOURNAL OF MOLECULAR SPECTROSCOPY, 260(1), 72-76, 2010
  25. Chemical Degradation Mechanism of Model Compound, CF3(CF2)(3)O(CF2)(2)OCF2SO3H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 157(9), B1305-B1309, 2010
  26. A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49(31), 5348-5351, 2010
  27. Parallel Fock Matrix Construction with Distributed Shared Memory Model for the FMO-MO Method, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31(13), 2381-2388, 2010
  28. Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst, JOURNAL OF PHYSICAL CHEMISTRY C, 115(7), 3136-3142, 2011
  29. Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines, JOURNAL OF PHYSICAL CHEMISTRY B, 115(12), 3208-3215, 2011
  30. Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation, JOURNAL OF CHEMICAL PHYSICS, 135(5), 2011
  31. Mode-selective internal conversion of perylene, MOLECULAR PHYSICS, 109(14), 1831-1840, 2011
  32. 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(1-3), 92-98, 2011
  33. Geometrical and kinetic isotope effects on S(N)2 chemical reactions using multi-component molecular orbital method, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975(1-3), 138-141, 2011
  34. Mixing parameters for geometry optimization using the Hamiltonian algorithm, THEORETICAL CHEMISTRY ACCOUNTS, 130(4-6), 671-678, 2011
  35. 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(4-6), 679-685, 2011
  36. Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)(2), Mixed (H1-xDx)(2)SQ, Tritiated TKHS, and T(2)SQ Crystals, FERROELECTRICS, 433, 170-179, 2012
  37. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method, MOLECULES, 18(5), 5209-5220, 2013
  38. A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework, JOURNAL OF PHYSICAL CHEMISTRY C, 117(20), 10607-10614, 2013
  39. Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell, SOLID STATE IONICS, 262, 328-331, 2014
  40. Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, JOURNAL OF PHYSICAL CHEMISTRY C, 118(29), 15766-15772, 2014
  41. 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
  42. The valence band structure of AgxRh1-x alloy nanoparticles, APPLIED PHYSICS LETTERS, 105(15), 2014
  43. Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode, APPLIED SURFACE SCIENCE, 324, 76-81, 2015
  44. Density Functional Theory Study of Sulfur Poisoning on Nickel Anode in Solid Oxide Fuel Cells: Effects of Surface and Subsurface Sulfur Atoms, JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, 47(11), 793-800, 2014
  45. First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface, APPLIED SURFACE SCIENCE, 333, 86-91, 2015
  46. Conceptual design of light integrated gasification fuel cell based on thermodynamic process simulation, APPLIED ENERGY, 147, 486-499, 2015
  47. Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 653, 444-452, 2015
  48. First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115(22), 1597-1605, 2015
  49. First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-Gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode, JOURNAL OF PHYSICAL CHEMISTRY C, 119(49), 27603-27608, 2015
  50. Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 662, 404-408, 2016
  51. 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
  52. Electronic Structure and Phase Stability of PdPt Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(5), 736-740, 2016
  53. Analysis of Exponent Values of Gaussian-Type Functions on Quantum Protons and Deuterons in Charged or Polarized Systems, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116(12), 961-970, 2016
  54. A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles, SCIENTIFIC REPORTS, 6, 2016
  55. Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition, JOURNAL OF PHYSICAL CHEMISTRY C, 120(30), 16641-16648, 2016
  56. Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on on Extensive Leterature Survey and Exhaustive Simulations, Journal of Physical Chemistry C, 121, 19069-19079, 2017
  57. Theoretical Study on Rotational Constants of CH3O/CD3O Induced by Geometrical Isotope Effect, Journal of Computer Chemistry, Japan, 15, 199-202, 2016
  58. Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene, Journal of Computer Chemistry, Japan, 15, 85-86, 2016
  59. Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles, Journal of Computer Chemistry, Japan, 14, 52-53, 2015
  60. Theoretical Study on Interaction Energy Betweeen Water and Graphene Model Compounds, Journal of Computer Chemistry, Japan, 13, 171-172, 2014
  61. Applications of Computer Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies, Journal of Computer Chemistry, Japan, 12, 1-7, 2013
  62. Theoretical Study on the Phase Transition and H/D Isotope Effect of Squaric Acid, Solid State Phenomena, 189, 169-177, 2012
  63. Theoretical Study on Solubility from Pt Electrocatalyst and reactivity in Electrolyte Environment of Pt Complex in PEFC, International Journal of Electrochemistry, 318461, 2012
  64. A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell, Membranes, 2, 395-414, 2012
  65. A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane, Journal of The Electrochemical Society, 158, B175-B179, 2011
  66. Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules, Journal of Computer Chemistry, Japan, 9, 15-20, 2010
  67. Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular-Consistent-Field Wave Functions, Journal of Computer Chemistry, Japan, 9, 1-8, 2010
  68. Molecular Orbital Calculation for Large Molecule, Journal of Computer Chemistry, Japan, 6, 217-226, 2007
  69. Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method, Journal of Physical Chemistry A, 110, 7279-7285, 2006
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation, Chemical Physcs Letters, 372, 503-507, 2003
  78. First-Principle Calculation on Isotope Effect in KH2PO4 and KD2PO4 of Hydrogen-Bonded Dielectric Materials. Approach with Dnamic Extended Molecular Orbital Method, Ferroelectrics, 268, 3-10, 2002
  79. Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction, ECS Transactions, 78(1), 2835-2844, 2017
  80. Theoretical Study on Oxygen Vacancy Formation at LSC/GDC Interface, ECS Transactions, 78(1), 869-874, 2017
  81. First-Principles Study on Oxygen Reduction Reaction over La1-xSrxCoO3-d, ECS Transactions, 77(10), 75-80, 2017
  82. First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst, ECS Transactions, 75(14), 717-721, 2016
  83. Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surface of BaTiO3(001), ECS Transactions, 68(1), 3177-3185, 2015
  84. Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling, ECS Transactions, 68(1), 2943-2949, 2015
  85. Theoretical Analysis of Cation Diffusion Pathway in SOFC Interlayer, ECS Transactions, 68(1), 2471-2478, 2015
  86. Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3, ECS Transactions, 68(1), 651-655, 2015
  87. Sensitivity Analysis for the Efficiency Improvement of a Light Integrated Gasification Fuel Cell Power Plant, ECS Transactions, 68(1), 2471-2478, 2015
  88. 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
  89. Thermodynamic Modeling and Parametric Study of an Integrated Gasification Fuel Cell Combined Cycle (IGFC), Proceedings of 11th European SOFC&SOEC Forum, A1222, 2014
  90. Density Functional Theory Calculation of Spin-State Transition in LaCoO3, ECS Transactions, 57(1), 2655-2661, 2013
  91. 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
  92. Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, ECS Transactions, 57(1), 2649-2654, 2013
  93. Density Functional Theory Study on The Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode, ECS Transactions, 57(1), 2723-2732, 2013
  94. Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet, ECS Transactions, 57(1), 1407-1414, 2013
  95. Detailed Transport-Reaction Models for SOFC Ni-YSZ Patterned Anodes: Critical Impurity, ECS Transactions, 57(1), 2821-2830, 2013
  96. Reaction Mechanism of Ethanol Oxidation over Gold Catalyst under Alkaline Environment, ECS Transactions, 50(2), 1907-1912, 2012
  97. 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
  98. Feasibility study of SOFC as Heat and Power for Buildings, 10th European SOFC Forum, 118-126, 2012
  99. Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell, ECS Transactions, 35(1), 1661-1667, 2011
  100. Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory, ECS Transactions, 35(1), 853-858, 2011
  101. Computational Study for Sulfur Poisoning on a SOFC Anode Using Density Functional Theory, Proceeding of 9th European SOFC Forum, 7-128, 2010
  102. A DFT Study for the Durability of Perfluorosulfonic Acid Membrane, ECS Transactions, 25(1), 765-772, 2009
  103. Theoretical Study on Dissolved Structure of Pt Complex in Polymer Electrolyte Fuel Cell, ECS Transactions, 25(1), 799-772, 2009
  104. Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator, ECS Transactions, 25(2), 1847-1853, 2009
  105. 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(35), 19069-19079, 2017
  106. Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(2), 20180115
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  107. Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121(49), 27445-27452, 20171214
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  108. Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles, JOURNAL OF CHEMICAL PHYSICS, 148(3), 20180121
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  109. Geometric isotope effect of various intermolecular and intramolecular C-H center dot center dot center dot O hydrogen bonds, using the multicomponent molecular orbital method, JOURNAL OF PHYSICAL CHEMISTRY A, 110(22), 7279-7285, 2006
  110. Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(2), 2018
  111. Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121(49), 27445-27452, 2017
  112. Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles, JOURNAL OF CHEMICAL PHYSICS, 148(3), 2018
  113. Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H-2 Oxidation Reaction and CH4 Sequential Dissociation, JOURNAL OF PHYSICAL CHEMISTRY C, 122(3), 1437-1446, 2018
  114. The Electronic State of Hydrogen in the Phase of the Hydrogen-Storage Material PdH(D)(x): Does a Chemical Bond Between Palladium and Hydrogen Exist?, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57(31), 9823-9827, 2018
  115. Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys, APPLIED CATALYSIS A-GENERAL, 568, 176-182, 2018
  116. How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?, APPLIED SURFACE SCIENCE, 478, 1074-1080, 2019
  117. Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, COMMUNICATIONS CHEMISTRY, 2, 2019
  118. NIR-shielding films based on PEDOT-PSS/polysiloxane and polysilsesquioxane hybrid, JOURNAL OF APPLIED POLYMER SCIENCE, 137(7), 20200215
  119. One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions, ACS APPLIED MATERIALS & INTERFACES, 12(2), 2878-2883, 20191217
  120. Experimental and Computational Studies of CO and NO Adsorption Properties on Rh-Based Single Nanosized Catalysts, JOURNAL OF PHYSICAL CHEMISTRY C, 124(5), 2953-2960, 20200110
  121. Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab Initio theoretical calculation(dagger), CHINESE JOURNAL OF CHEMICAL PHYSICS, 33(1), 8-12, 20200316
  122. 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(16), 20200815
  123. 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(29), 16149-16158, 20200625
  124. Model-based research toward design of innovative materials: molecular weight prediction of bridged polysilsesquioxanes, RSC ADVANCES, 10(48), 28595-28602, 20200803
  125. Conformation Analysis of Enkephalin Using Hamiltonian Algorithm : Effect of Mixing Coefficient in HA, Journal of Computer Chemistry, Japan, 6(5), 275-282, 2007
  126. Effective Time Difference for Biological MD Simulation : Glycine, Alanine, Valine, Leucine and Isoleucine Trimer, Journal of Computer Chemistry, Japan, 6(5), 295-300, 2007
  127. Mixing parameters for geometry optimization using the Hamiltonian algorithm, Theoretical Chemistry Accounts, 130(4), 671-678, 201112
  128. Conformation Analysis of Enkephalin Using Hamiltonian Algorithm : Effect of Mixing Coefficient in HA, Journal of Computer Chemistry, Japan, 6(5), 275-282, 20071215
  129. Effective Time Difference for Biological MD Simulation : Glycine, Alanine, Valine, Leucine and Isoleucine Trimer, Journal of Computer Chemistry, Japan, 6(5), 295-300, 20071215
  130. Molecular Orbital Calculation for Large Molecule, Journal of Computer Chemistry, Japan, 6(3), 217-226, 20070915
  131. Molecular Dynamics Study on Diffusion Property of Pt Atoms in Ni-Pt Nanoparticle, Journal of Computer Chemistry, Japan, 14(3), 83-84, 2015
  132. Theoretical Analysis of Cation Diffusion Pathway in SOFC Electrolyte, Journal of Computer Chemistry, Japan, 14(3), 92-93, 2015
  133. A metal-organic framework as a noble metal free electrocatalyst for ethanol oxidation, The Journal of fuel cell technology, 10(3), 39-43, 2011
  134. Simulation technologies for microstructure optimization of lithium ion battery electrodes, 62(11), 862-866, 201111
  135. Multi-Scale and Multi-Physics Approach for Designing Materials and Microstructure of Solid Oxide Fuel Cell Electrodes, 13(2), 77-82,図巻頭1p, 2013
  136. Creation of New Functionality by Inter-element Fusion from the Electronic Viewpoints, 20(8), 16-20, 201508
  137. Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method, RSC ADVANCES, 11(17), 10253-10257, 20210318
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  138. 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, 20210930
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  139. Inversely polarized thermo-electrochemical power generation via the reaction of an organic redox couple on a TiO2/Ti mesh electrode, SCIENTIFIC REPORTS, 11(1), 20210706
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  140. First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems, JOURNAL OF COMPUTER CHEMISTRY-JAPAN, 20(2), 23-47, 202108
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  141. Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model, JOURNAL OF PHYSICAL CHEMISTRY A, 126(1), 155-163, 20220113
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