TAKAYOSHI ISHIMOTO

Last Updated :2021/05/11

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. 2021, Undergraduate Education, 2Term, Physical Chemistry III
  2. 2021, Undergraduate Education, Second Semester, Chemical Experiments II
  3. 2021, Graduate Education (Master's Program) , 4Term, Special Exercises on Applied Chemistry B
  4. 2021, Graduate Education (Master's Program) , 3Term, Special Exercises on Applied Chemistry B
  5. 2021, Graduate Education (Master's Program) , Academic Year, Special Study on Applied Chemistry
  6. 2021, Graduate Education (Master's Program) , 1Term, Sustainability Materials Science
  7. 2021, Graduate Education (Master's Program) , 1Term, Special Exercises on Smart Innovation A
  8. 2021, Graduate Education (Master's Program) , 2Term, Special Exercises on Smart Innovation A
  9. 2021, Graduate Education (Master's Program) , 3Term, Special Exercises on Smart Innovation B
  10. 2021, Graduate Education (Master's Program) , 4Term, Special Exercises on Smart Innovation B
  11. 2021, Graduate Education (Master's Program) , Academic Year, Special Study on Smart Innovation
  12. 2021, Graduate Education (Master's Program) , 2Term, Advanced Materials Simulation
  13. 2021, Graduate Education (Doctoral Program) , Academic Year, Special Study on Smart Innovation

Research Activities

Academic Papers

  1. NIR-shielding films based on PEDOT-PSS/polysiloxane and polysilsesquioxane hybrid, JOURNAL OF APPLIED POLYMER SCIENCE, 137(7), 2020
  2. One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions, ACS APPLIED MATERIALS & INTERFACES, 12(2), 2878-2883, 2020
  3. 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, 2020
  4. Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab Initio theoretical calculation(dagger), CHINESE JOURNAL OF CHEMICAL PHYSICS, 33(1), 8-12, 2020
  5. 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), 2020
  6. 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, 2020
  7. Model-based research toward design of innovative materials: molecular weight prediction of bridged polysilsesquioxanes, RSC ADVANCES, 10(48), 28595-28602, 2020
  8. How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?, APPLIED SURFACE SCIENCE, 478, 1074-1080, 2019
  9. Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, COMMUNICATIONS CHEMISTRY, 2, 2019
  10. Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(2), 2018
  11. Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles, JOURNAL OF CHEMICAL PHYSICS, 148(3), 2018
  12. 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
  13. 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
  14. Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys, APPLIED CATALYSIS A-GENERAL, 568, 176-182, 2018
  15. 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
  16. 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
  17. Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction, ECS Transactions, 78(1), 2835-2844, 2017
  18. Theoretical Study on Oxygen Vacancy Formation at LSC/GDC Interface, ECS Transactions, 78(1), 869-874, 2017
  19. First-Principles Study on Oxygen Reduction Reaction over La1-xSrxCoO3-d, ECS Transactions, 77(10), 75-80, 2017
  20. 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
  21. Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121(49), 27445-27452, 2017
  22. Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 662, 404-408, 2016
  23. 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
  24. Electronic Structure and Phase Stability of PdPt Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(5), 736-740, 2016
  25. 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
  26. A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles, SCIENTIFIC REPORTS, 6, 2016
  27. 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
  28. Theoretical Study on Rotational Constants of CH3O/CD3O Induced by Geometrical Isotope Effect, Journal of Computer Chemistry, Japan, 15, 199-202, 2016
  29. Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene, Journal of Computer Chemistry, Japan, 15, 85-86, 2016
  30. First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst, ECS Transactions, 75(14), 717-721, 2016
  31. Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode, APPLIED SURFACE SCIENCE, 324, 76-81, 2015
  32. First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface, APPLIED SURFACE SCIENCE, 333, 86-91, 2015
  33. Conceptual design of light integrated gasification fuel cell based on thermodynamic process simulation, APPLIED ENERGY, 147, 486-499, 2015
  34. Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 653, 444-452, 2015
  35. First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115(22), 1597-1605, 2015
  36. 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
  37. Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles, Journal of Computer Chemistry, Japan, 14, 52-53, 2015
  38. Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surface of BaTiO3(001), ECS Transactions, 68(1), 3177-3185, 2015
  39. Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling, ECS Transactions, 68(1), 2943-2949, 2015
  40. Theoretical Analysis of Cation Diffusion Pathway in SOFC Interlayer, ECS Transactions, 68(1), 2471-2478, 2015
  41. Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3, ECS Transactions, 68(1), 651-655, 2015
  42. Sensitivity Analysis for the Efficiency Improvement of a Light Integrated Gasification Fuel Cell Power Plant, ECS Transactions, 68(1), 2471-2478, 2015
  43. Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell, SOLID STATE IONICS, 262, 328-331, 2014
  44. Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, JOURNAL OF PHYSICAL CHEMISTRY C, 118(29), 15766-15772, 2014
  45. 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
  46. The valence band structure of AgxRh1-x alloy nanoparticles, APPLIED PHYSICS LETTERS, 105(15), 2014
  47. 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
  48. Theoretical Study on Interaction Energy Betweeen Water and Graphene Model Compounds, Journal of Computer Chemistry, Japan, 13, 171-172, 2014
  49. 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
  50. Thermodynamic Modeling and Parametric Study of an Integrated Gasification Fuel Cell Combined Cycle (IGFC), Proceedings of 11th European SOFC&SOEC Forum, A1222, 2014
  51. 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
  52. 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
  53. Applications of Computer Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies, Journal of Computer Chemistry, Japan, 12, 1-7, 2013
  54. Density Functional Theory Calculation of Spin-State Transition in LaCoO3, ECS Transactions, 57(1), 2655-2661, 2013
  55. 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
  56. Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, ECS Transactions, 57(1), 2649-2654, 2013
  57. Density Functional Theory Study on The Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode, ECS Transactions, 57(1), 2723-2732, 2013
  58. Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet, ECS Transactions, 57(1), 1407-1414, 2013
  59. Detailed Transport-Reaction Models for SOFC Ni-YSZ Patterned Anodes: Critical Impurity, ECS Transactions, 57(1), 2821-2830, 2013
  60. Internal conversion in the S-1 B-1(3u) state of pyrene, CHEMICAL PHYSICS, 400, 178-184, 2012
  61. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+, CHEMICAL PHYSICS, 392(1), 166-169, 2012
  62. 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
  63. Theoretical Study on the Phase Transition and H/D Isotope Effect of Squaric Acid, Solid State Phenomena, 189, 169-177, 2012
  64. Theoretical Study on Solubility from Pt Electrocatalyst and reactivity in Electrolyte Environment of Pt Complex in PEFC, International Journal of Electrochemistry, 318461, 2012
  65. A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell, Membranes, 2, 395-414, 2012
  66. Reaction Mechanism of Ethanol Oxidation over Gold Catalyst under Alkaline Environment, ECS Transactions, 50(2), 1907-1912, 2012
  67. Feasibility study of SOFC as Heat and Power for Buildings, 10th European SOFC Forum, 118-126, 2012
  68. Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst, JOURNAL OF PHYSICAL CHEMISTRY C, 115(7), 3136-3142, 2011
  69. Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines, JOURNAL OF PHYSICAL CHEMISTRY B, 115(12), 3208-3215, 2011
  70. Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation, JOURNAL OF CHEMICAL PHYSICS, 135(5), 2011
  71. Mode-selective internal conversion of perylene, MOLECULAR PHYSICS, 109(14), 1831-1840, 2011
  72. 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
  73. 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
  74. Mixing parameters for geometry optimization using the Hamiltonian algorithm, THEORETICAL CHEMISTRY ACCOUNTS, 130(4-6), 671-678, 2011
  75. 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
  76. A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane, Journal of The Electrochemical Society, 158, B175-B179, 2011
  77. 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
  78. Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell, ECS Transactions, 35(1), 1661-1667, 2011
  79. Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory, ECS Transactions, 35(1), 853-858, 2011
  80. 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
  81. 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
  82. A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49(31), 5348-5351, 2010
  83. Parallel Fock Matrix Construction with Distributed Shared Memory Model for the FMO-MO Method, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31(13), 2381-2388, 2010
  84. Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules, Journal of Computer Chemistry, Japan, 9, 15-20, 2010
  85. 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
  86. Computational Study for Sulfur Poisoning on a SOFC Anode Using Density Functional Theory, Proceeding of 9th European SOFC Forum, 7-128, 2010
  87. CH3 Internal Rotation in the S-0 and S-1 States of 9-Methylanthracene, JOURNAL OF PHYSICAL CHEMISTRY A, 113(11), 2366-2371, 2009
  88. Structure and excited-state dynamics of anthracene: Ultrahigh-resolution spectroscopy and theoretical calculation, JOURNAL OF CHEMICAL PHYSICS, 130(13), 2009
  89. Review of Multicomponent Molecular Orbital Method for Direct Treatment of Nuclear Quantum Effect, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(12), 2677-2694, 2009
  90. A DFT Study for the Durability of Perfluorosulfonic Acid Membrane, ECS Transactions, 25(1), 765-772, 2009
  91. Theoretical Study on Dissolved Structure of Pt Complex in Polymer Electrolyte Fuel Cell, ECS Transactions, 25(1), 799-772, 2009
  92. Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator, ECS Transactions, 25(2), 1847-1853, 2009
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 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
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. Molecular Orbital Calculation for Large Molecule, Journal of Computer Chemistry, Japan, 6, 217-226, 2007
  105. 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
  106. 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
  107. 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
  108. 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
  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. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. Conformation Analysis of Enkephalin Using Hamiltonian Algorithm : Effect of Mixing Coefficient in HA, Journal of Computer Chemistry, Japan, 6(5), 275-282, 2007
  118. Effective Time Difference for Biological MD Simulation : Glycine, Alanine, Valine, Leucine and Isoleucine Trimer, Journal of Computer Chemistry, Japan, 6(5), 295-300, 2007
  119. Mixing parameters for geometry optimization using the Hamiltonian algorithm, Theoretical Chemistry Accounts, 130(4), 671-678, 201112
  120. Conformation Analysis of Enkephalin Using Hamiltonian Algorithm : Effect of Mixing Coefficient in HA, Journal of Computer Chemistry, Japan, 6(5), 275-282, 20071215
  121. Effective Time Difference for Biological MD Simulation : Glycine, Alanine, Valine, Leucine and Isoleucine Trimer, Journal of Computer Chemistry, Japan, 6(5), 295-300, 20071215
  122. Molecular Orbital Calculation for Large Molecule, Journal of Computer Chemistry, Japan, 6(3), 217-226, 20070915
  123. Molecular Dynamics Study on Diffusion Property of Pt Atoms in Ni-Pt Nanoparticle, Journal of Computer Chemistry, Japan, 14(3), 83-84, 2015
  124. Theoretical Analysis of Cation Diffusion Pathway in SOFC Electrolyte, Journal of Computer Chemistry, Japan, 14(3), 92-93, 2015
  125. A metal-organic framework as a noble metal free electrocatalyst for ethanol oxidation, The Journal of fuel cell technology, 10(3), 39-43, 2011
  126. Simulation technologies for microstructure optimization of lithium ion battery electrodes, 62(11), 862-866, 201111
  127. 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
  128. Creation of New Functionality by Inter-element Fusion from the Electronic Viewpoints, 20(8), 16-20, 201508