石元 孝佳TAKAYOSHI ISHIMOTO
Last Updated :2025/02/04
- 所属・職名
- 大学院先進理工系科学研究科 教授
- メールアドレス
- tishimo
hiroshima-u.ac.jp
基本情報
学位
- 修士(理学) (立教大学)
- 博士(理学) (立教大学)
教育活動
授業担当
- 2024年, 学部専門, 2ターム, 物理化学III
- 2024年, 学部専門, セメスター(後期), 化学実験II
- 2024年, 学部専門, 通年, 卒業論文
- 2024年, 修士課程・博士課程前期, 1ターム, 応用化学特別演習A
- 2024年, 修士課程・博士課程前期, 2ターム, 応用化学特別演習A
- 2024年, 修士課程・博士課程前期, 3ターム, 応用化学特別演習B
- 2024年, 修士課程・博士課程前期, 4ターム, 応用化学特別演習B
- 2024年, 修士課程・博士課程前期, 3ターム, 応用化学特別演習B
- 2024年, 修士課程・博士課程前期, 4ターム, 応用化学特別演習B
- 2024年, 修士課程・博士課程前期, 年度, 応用化学特別研究
- 2024年, 修士課程・博士課程前期, 1ターム, サステナブル物質科学
- 2024年, 修士課程・博士課程前期, 1ターム, スマートイノベーション特別演習A
- 2024年, 修士課程・博士課程前期, 2ターム, スマートイノベーション特別演習A
- 2024年, 修士課程・博士課程前期, 3ターム, スマートイノベーション特別演習A
- 2024年, 修士課程・博士課程前期, 4ターム, スマートイノベーション特別演習A
- 2024年, 修士課程・博士課程前期, 3ターム, スマートイノベーション特別演習B
- 2024年, 修士課程・博士課程前期, 4ターム, スマートイノベーション特別演習B
- 2024年, 修士課程・博士課程前期, 年度, スマートイノベーション特別研究
- 2024年, 修士課程・博士課程前期, 年度, スマートイノベーション特別研究
- 2024年, 修士課程・博士課程前期, セメスター(前期), デジタルものづくり論
- 2024年, 修士課程・博士課程前期, 2ターム, 材料シミュレーション特論
- 2024年, 博士課程・博士課程後期, 年度, スマートイノベーション特別研究
研究活動
学術論文(★は代表的な論文)
- Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning, COMPUTATIONAL MATERIALS SCIENCE, 221巻, 20230325
- Electronic, vibrational, and rotational analysis of 1,2-benzanthracene by high-resolution spectroscopy referenced to an optical frequency comb, JOURNAL OF CHEMICAL PHYSICS, 157巻, 23号, 20221221
- 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巻, 19号, 20221005
- Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations, CATALYSTS, 12巻, 3号, 202203
- 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巻, 12号, pp. 20079-20086, 20211228
- Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal-Organic Framework, JOURNAL OF PHYSICAL CHEMISTRY C, 121巻, 27号, pp. 14611-14617, 2017
- Internal conversion in the S-1 B-1(3u) state of pyrene, CHEMICAL PHYSICS, 400巻, pp. 178-184, 2012
- Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+, CHEMICAL PHYSICS, 392巻, 1号, pp. 166-169, 2012
- Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons, JOURNAL OF CHEMICAL PHYSICS, 125巻, 14号, 2006
- 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巻, 2号, pp. 261-267, 2007
- 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巻, 10号, pp. 1939-1941, 2007
- 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巻, 3号, pp. 472-481, 2008
- 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巻, 1号, pp. 110-112, 2008
- FMO-MO method as an initial guess generation for SCF calculation: Case of (-)-epicatechin gallate, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 81巻, 2号, pp. 254-256, 2008
- 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巻, 16号, 2008
- 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巻, 18号, 2008
- 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巻, 7号, pp. 820-825, 2008
- 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巻, 9号, pp. 1094-1102, 2008
- H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method, JOURNAL OF CHEMICAL PHYSICS, 129巻, 21号, 2008
- 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巻, 1-3号, pp. 218-224, 2008
- CH3 Internal Rotation in the S-0 and S-1 States of 9-Methylanthracene, JOURNAL OF PHYSICAL CHEMISTRY A, 113巻, 11号, pp. 2366-2371, 2009
- Structure and excited-state dynamics of anthracene: Ultrahigh-resolution spectroscopy and theoretical calculation, JOURNAL OF CHEMICAL PHYSICS, 130巻, 13号, 2009
- Review of Multicomponent Molecular Orbital Method for Direct Treatment of Nuclear Quantum Effect, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109巻, 12号, pp. 2677-2694, 2009
- Ultrahigh-resolution laser spectroscopy of the S-1 B-1(2u) <- S-0 (1)A(g) transition of perylene, JOURNAL OF MOLECULAR SPECTROSCOPY, 260巻, 1号, pp. 72-76, 2010
- 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巻, 9号, pp. B1305-B1309, 2010
- A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49巻, 31号, pp. 5348-5351, 2010
- Parallel Fock Matrix Construction with Distributed Shared Memory Model for the FMO-MO Method, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31巻, 13号, pp. 2381-2388, 2010
- Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst, JOURNAL OF PHYSICAL CHEMISTRY C, 115巻, 7号, pp. 3136-3142, 2011
- Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines, JOURNAL OF PHYSICAL CHEMISTRY B, 115巻, 12号, pp. 3208-3215, 2011
- Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation, JOURNAL OF CHEMICAL PHYSICS, 135巻, 5号, 2011
- Mode-selective internal conversion of perylene, MOLECULAR PHYSICS, 109巻, 14号, pp. 1831-1840, 2011
- 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巻, 1-3号, pp. 92-98, 2011
- Geometrical and kinetic isotope effects on S(N)2 chemical reactions using multi-component molecular orbital method, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975巻, 1-3号, pp. 138-141, 2011
- Mixing parameters for geometry optimization using the Hamiltonian algorithm, THEORETICAL CHEMISTRY ACCOUNTS, 130巻, 4-6号, pp. 671-678, 2011
- 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巻, 4-6号, pp. 679-685, 2011
- 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巻, pp. 170-179, 2012
- Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method, MOLECULES, 18巻, 5号, pp. 5209-5220, 2013
- A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework, JOURNAL OF PHYSICAL CHEMISTRY C, 117巻, 20号, pp. 10607-10614, 2013
- Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell, SOLID STATE IONICS, 262巻, pp. 328-331, 2014
- Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, JOURNAL OF PHYSICAL CHEMISTRY C, 118巻, 29号, pp. 15766-15772, 2014
- H/D isotope effect on structures, binding energies, and basis set superposition errors in F-(H2O)(n) (n=1-3) clusters, CHEMICAL PHYSICS, 441巻, pp. 101-108, 2014
- The valence band structure of AgxRh1-x alloy nanoparticles, APPLIED PHYSICS LETTERS, 105巻, 15号, 2014
- Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode, APPLIED SURFACE SCIENCE, 324巻, pp. 76-81, 2015
- 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巻, 11号, pp. 793-800, 2014
- First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface, APPLIED SURFACE SCIENCE, 333巻, pp. 86-91, 2015
- Conceptual design of light integrated gasification fuel cell based on thermodynamic process simulation, APPLIED ENERGY, 147巻, pp. 486-499, 2015
- Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 653巻, pp. 444-452, 2015
- First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115巻, 22号, pp. 1597-1605, 2015
- 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巻, 49号, pp. 27603-27608, 2015
- Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys, JOURNAL OF ALLOYS AND COMPOUNDS, 662巻, pp. 404-408, 2016
- Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory, SOLID STATE IONICS, 285巻, pp. 195-201, 2016
- Electronic Structure and Phase Stability of PdPt Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7巻, 5号, pp. 736-740, 2016
- Analysis of Exponent Values of Gaussian-Type Functions on Quantum Protons and Deuterons in Charged or Polarized Systems, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116巻, 12号, pp. 961-970, 2016
- A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles, SCIENTIFIC REPORTS, 6巻, 2016
- Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition, JOURNAL OF PHYSICAL CHEMISTRY C, 120巻, 30号, pp. 16641-16648, 2016
- 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巻, pp. 19069-19079, 2017
- Theoretical Study on Rotational Constants of CH3O/CD3O Induced by Geometrical Isotope Effect, Journal of Computer Chemistry, Japan, 15巻, pp. 199-202, 2016
- Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene, Journal of Computer Chemistry, Japan, 15巻, pp. 85-86, 2016
- Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles, Journal of Computer Chemistry, Japan, 14巻, pp. 52-53, 2015
- Theoretical Study on Interaction Energy Betweeen Water and Graphene Model Compounds, Journal of Computer Chemistry, Japan, 13巻, pp. 171-172, 2014
- Applications of Computer Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies, Journal of Computer Chemistry, Japan, 12巻, pp. 1-7, 2013
- Theoretical Study on the Phase Transition and H/D Isotope Effect of Squaric Acid, Solid State Phenomena, 189巻, pp. 169-177, 2012
- Theoretical Study on Solubility from Pt Electrocatalyst and reactivity in Electrolyte Environment of Pt Complex in PEFC, International Journal of Electrochemistry, pp. 318461, 2012
- A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell, Membranes, 2巻, pp. 395-414, 2012
- A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane, Journal of The Electrochemical Society, 158巻, pp. B175-B179, 2011
- Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules, Journal of Computer Chemistry, Japan, 9巻, pp. 15-20, 2010
- 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巻, pp. 1-8, 2010
- Molecular Orbital Calculation for Large Molecule, Journal of Computer Chemistry, Japan, 6巻, pp. 217-226, 2007
- 生体分子の分子動力学シミュレーションにおける効率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巻, pp. 295-300, 2007
- 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巻, pp. 261-267, 2007
- 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巻, pp. 7279-7285, 2006
- A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules, The Journal of Chemical Physics, 124巻, pp. 014112(1)-014112(9), 2006
- Analysis of Exponent Values in Gaussian-type Function for Development of Protonic and Deuteronic Basis Functions, International Journal of Quantum Chemistry, 106巻, pp. 1465-1476, 2006
- Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by Multi-Component Molecular Orbital Method, Journal of the Physical Society of Japan, 74巻, pp. 3112-3116, 2005
- Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction as calculated by the multi-component molecular orbital method, Chemical Physics, 314巻, pp. 231-237, 2005
- 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巻, pp. 094905(1)-094905(8), 2005
- 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巻, pp. 460-465, 2004
- 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巻, pp. 1775-1780, 2004
- 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巻, pp. 503-507, 2003
- First-Principle Calculation on Isotope Effect in KH2PO4 and KD2PO4 of Hydrogen-Bonded Dielectric Materials. Approach with Dnamic Extended Molecular Orbital Method, Ferroelectrics, 268巻, pp. 3-10, 2002
- Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction, ECS Transactions, 78(1)巻, pp. 2835-2844, 2017
- Theoretical Study on Oxygen Vacancy Formation at LSC/GDC Interface, ECS Transactions, 78(1)巻, pp. 869-874, 2017
- First-Principles Study on Oxygen Reduction Reaction over La1-xSrxCoO3-d, ECS Transactions, 77(10)巻, pp. 75-80, 2017
- First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst, ECS Transactions, 75(14)巻, pp. 717-721, 2016
- Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surface of BaTiO3(001), ECS Transactions, 68(1)巻, pp. 3177-3185, 2015
- Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling, ECS Transactions, 68(1)巻, pp. 2943-2949, 2015
- Theoretical Analysis of Cation Diffusion Pathway in SOFC Interlayer, ECS Transactions, 68(1)巻, pp. 2471-2478, 2015
- Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3, ECS Transactions, 68(1)巻, pp. 651-655, 2015
- Sensitivity Analysis for the Efficiency Improvement of a Light Integrated Gasification Fuel Cell Power Plant, ECS Transactions, 68(1)巻, pp. 2471-2478, 2015
- 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, pp. B0621, 2014
- Thermodynamic Modeling and Parametric Study of an Integrated Gasification Fuel Cell Combined Cycle (IGFC), Proceedings of 11th European SOFC&SOEC Forum, pp. A1222, 2014
- Density Functional Theory Calculation of Spin-State Transition in LaCoO3, ECS Transactions, 57(1)巻, pp. 2655-2661, 2013
- First-Principles Calculations of The Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface, ECS Transactions, 57(1)巻, pp. 2429-2436, 2013
- Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, ECS Transactions, 57(1)巻, pp. 2649-2654, 2013
- Density Functional Theory Study on The Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode, ECS Transactions, 57(1)巻, pp. 2723-2732, 2013
- Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet, ECS Transactions, 57(1)巻, pp. 1407-1414, 2013
- Detailed Transport-Reaction Models for SOFC Ni-YSZ Patterned Anodes: Critical Impurity, ECS Transactions, 57(1)巻, pp. 2821-2830, 2013
- Reaction Mechanism of Ethanol Oxidation over Gold Catalyst under Alkaline Environment, ECS Transactions, 50(2)巻, pp. 1907-1912, 2012
- 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)巻, pp. 1-6, 2011
- Feasibility study of SOFC as Heat and Power for Buildings, 10th European SOFC Forum, pp. 118-126, 2012
- Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell, ECS Transactions, 35(1)巻, pp. 1661-1667, 2011
- Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory, ECS Transactions, 35(1)巻, pp. 853-858, 2011
- Computational Study for Sulfur Poisoning on a SOFC Anode Using Density Functional Theory, Proceeding of 9th European SOFC Forum, pp. 7-128, 2010
- A DFT Study for the Durability of Perfluorosulfonic Acid Membrane, ECS Transactions, 25(1)巻, pp. 765-772, 2009
- Theoretical Study on Dissolved Structure of Pt Complex in Polymer Electrolyte Fuel Cell, ECS Transactions, 25(1)巻, pp. 799-772, 2009
- Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator, ECS Transactions, 25(2)巻, pp. 1847-1853, 2009
- 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巻, 35号, pp. 19069-19079, 2017
- Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118巻, 2号, 20180115
- Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121巻, 49号, pp. 27445-27452, 20171214
- Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles, JOURNAL OF CHEMICAL PHYSICS, 148巻, 3号, 20180121
- 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巻, 22号, pp. 7279-7285, 2006
- Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111), INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118巻, 2号, 2018
- Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121巻, 49号, pp. 27445-27452, 2017
- Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles, JOURNAL OF CHEMICAL PHYSICS, 148巻, 3号, 2018
- 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巻, 3号, pp. 1437-1446, 2018
- 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巻, 31号, pp. 9823-9827, 2018
- Combined theoretical and experimental studies of CO oxidation on PdRu nanoalloys, APPLIED CATALYSIS A-GENERAL, 568巻, pp. 176-182, 2018
- How oxides affect the stretching modes of carbon monoxide adsorbed on Ni catalyst?, APPLIED SURFACE SCIENCE, 478巻, pp. 1074-1080, 2019
- Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, COMMUNICATIONS CHEMISTRY, 2巻, 2019
- NIR-shielding films based on PEDOT-PSS/polysiloxane and polysilsesquioxane hybrid, JOURNAL OF APPLIED POLYMER SCIENCE, 137巻, 7号, 20200215
- One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions, ACS APPLIED MATERIALS & INTERFACES, 12巻, 2号, pp. 2878-2883, 20191217
- Experimental and Computational Studies of CO and NO Adsorption Properties on Rh-Based Single Nanosized Catalysts, JOURNAL OF PHYSICAL CHEMISTRY C, 124巻, 5号, pp. 2953-2960, 20200110
- Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab Initio theoretical calculation(dagger), CHINESE JOURNAL OF CHEMICAL PHYSICS, 33巻, 1号, pp. 8-12, 20200316
- 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巻, 16号, 20200815
- 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巻, 29号, pp. 16149-16158, 20200625
- Model-based research toward design of innovative materials: molecular weight prediction of bridged polysilsesquioxanes, RSC ADVANCES, 10巻, 48号, pp. 28595-28602, 20200803
- 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, Journal of Computer Chemistry, Japan, 6巻, 5号, pp. 275-282, 2007
- 生体分子の分子動力学シミュレーションにおける効率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, Journal of Computer Chemistry, Japan, 6巻, 5号, pp. 295-300, 2007
- Mixing parameters for geometry optimization using the Hamiltonian algorithm, Theoretical Chemistry Accounts, 130巻, 4号, pp. 671-678, 201112
- 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, Journal of computer chemistry, Japan, 6巻, 5号, pp. 275-282, 20071215
- 生体分子の分子動力学シミュレーションにおける効率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, Journal of computer chemistry, Japan, 6巻, 5号, pp. 295-300, 20071215
- 大規模分子の分子軌道計算 : Lysozyme とモデルDNA分子の分子軌道, Journal of computer chemistry, Japan, 6巻, 3号, pp. 217-226, 20070915
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