NOZOMU HATAKEYAMA

Last Updated :2024/01/15

Affiliations, Positions
Hiroshima University Digital Monozukuri (Manufacturing) Education and Research Center, Professor (Special Appointment)
E-mail
hatakehiroshima-u.ac.jp

Basic Information

Academic Degrees

  • The University of Tokyo
  • The University of Tokyo

Research Activities

Academic Papers

  1. Development of electrical conductivity prediction simulator for large-scale complex systems and its application to catalyst materials, 49(2), 99-101, 20070310
  2. Review of Computational Chemistry Study on Membrane Separation for Liquid Systems, MEMBRANE, 32(2), 80-88, 20070301
  3. Computational Chemistry in Proton Exchange Membrane for Polymer Electrolyte Fuel Cells, MEMBRANE, 32(2), 89-94, 20070301
  4. Investigation of Rare-Earth Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+> Using Tight-Binding Quantum Chemistry Method, 72-73, 20070510
  5. Development of reaction time accelerated molecular dynamics for investigating catalytic reaction in large systems, 49(6), 509-511, 20070905
  6. Computational chemistry for industrial innovation : applications to catalysts and catalysis, 50(2), 169-170, 20080310
  7. Development of Three-Dimensional Porous Structure Simulator POCO^2 for Simulations of Irregular Porous Materials, Journal of Computer Chemistry, Japan, 7(2), 55-62, 20080615
  8. Development and application of the 3D-sintering simulator for predicting aging degradation characteristics of multi-component automobile catalysts, 50(6), 499-501, 20080910
  9. Development of ultra-accelerated quantum chemical molecular dynamics method for analysis of dynamics on surfaces of catalysts, 50(6), 571-573, 20080910
  10. Multi-Scale Computational Chemistry Study of Polymer Electrolyte Fuel Cell Catalyst Layer, Journal of the Heat Transfar Society of Japan, 47(201), 14-19, 20081001
  11. Miyamoto Laboratory, Tohoku University, 54(8), 20090815
  12. Proposal of Performance Index for Microstructure Optimization of Solid Oxide Fuel Cell Anode based on Porous Structure Simulator, 51(6), 432-434, 20090910
  13. Aging Simulation for Catalyst, 52(1), 8-14, 20100115
  14. Development and Modeling of Precious Metal Catalysts Supported on Rare Earth Containing Composite Oxides, 52(2), 68-70, 20100310
  15. Novel Modeling Methodology for Membranes Study, MEMBRANE, 34(4), 212-219, 20090701
  16. A Large Scale Quantum Chemistry Study on the Pt/Support Interaction, 53(2), 111-113, 20110310
  17. Contribution of Quantum Chemistry to Chemical Engineering for Industrial Innovations, 77(6), 382-386, 20130605
  18. Quantum Chemical Molecular Dynamics Approach to Tribochemical Reactions in Lubrication Processes, JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 58(9), 610-615, 20130915
  19. Statistical Laws of Random Strained-Vortices in Turbulence(Nonlinearity of Flow and Statistical Properties of Turbulence), RIMS Kokyuroku, 131-139, 199804
  20. Destruction Dynamics and Theoretical Design of MgO Protecting Layer in Plasma Display Panel, Technical report of IEICE. SDM, 107(245), 1-2, 20070927
  21. Theoretical Prediction of Kinetic Properties of MgO by Molecular Dynamics Method, Technical report of IEICE. SDM, 107(245), 3-4, 20070927
  22. A Computational Study on Electron Emission from MgO Protecting Layer for Plasma Display Panel, Technical report of IEICE. SDM, 107(245), 5-6, 20070927
  23. Analysis of Frictional Property of Diamond-like Carbon by New Molecular Dynamics Method, Technical report of IEICE. SDM, 107(245), 7-8, 20070927
  24. Development of Multi-Scale Tunnel Current Simulator, Technical report of IEICE. SDM, 107(245), 15-16, 20070927
  25. A Quantum Chemical Molecular Dynamics Study on Formation Process of Diamond-Like carbon, Technical report of IEICE. SDM, 107(245), 29-30, 20070927
  26. Development of Multi-Scale Simulator for Dye-Sensitized Solar Cells, Technical report of IEICE. SDM, 107(245), 39-40, 20070927
  27. Development of Ultra-accerelated Quantum Chemical Molecular Dynamics Method for Ferroelectric Properties of Perovskite BaTiO_3, Technical report of IEICE. SDM, 108(236), 35-36, 20081002
  28. Structure Analysis of Phosphors Materials by Experiment Integrated Computational Chemistry, Technical report of IEICE. SDM, 108(236), 33-34, 20081002
  29. A Computational Chemistry Study on Structure and Carrier Transport Property of Light Emitting Materials, Technical report of IEICE. SDM, 108(236), 31-32, 20081002
  30. Electron Transport Simulation of Dye-sensitized TiO_2 Electrode based on 3D Porous Structure, Technical report of IEICE. SDM, 108(236), 29-30, 20081002
  31. Development of characterization/spectroscopic simulators based on ultra-accelerated quantum chemical molecular dynamics method and its application to Si semiconductors, IEICE technical report, 108(236), 25-28, 20081002
  32. A Computational Study on Secondary Electron Emission property of Protecting Layer for Plasma Display Panels, Technical report of IEICE. SDM, 108(236), 23-24, 20081002
  33. Computational Study on Friction Behavior and Nanostructure of Diamond-like Carbon (DLC), Technical report of IEICE. SDM, 108(236), 19-20, 20081002
  34. Development of A Multi-Scale Simulator of Interconnect lifetime and its application to Cu lines, Technical report of IEICE. SDM, 108(236), 17-18, 20081002
  35. An Analysis of Carrier Transfer in Conjugated Polymers by Luminescence Computational Chemistry, Technical report of IEICE. SDM, 109(257), 37-38, 20091022
  36. Computational Simulation for High Performance Protecting Layer of Plasma Displays, Technical report of IEICE. SDM, 109(257), 39-40, 20091022
  37. Prediction of emission peak wavelength of Eu^<2+>-doped phosphors using quantum chemistry and QSPR method, Technical report of IEICE. SDM, 109(257), 41-42, 20091022
  38. Oxy-nitridation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method, Technical report of IEICE. SDM, 109(257), 75-76, 20091022
  39. Study on Electron Transfer in Light-Emitting Polymer/Cathode Interface by Luminescence Computational Chemistry, Technical report of IEICE. SDM, 110(241), 35-36, 20101014
  40. Emission Property Prediction of Eu^<2+>-doped Phosphors from Crystal Structures : Material Informatics Study, Technical report of IEICE. SDM, 110(241), 37-38, 20101014
  41. Theoretical Study on Carrier Transfer in Si/SiC Quantum Dot Solar Cells, Technical report of IEICE. SDM, 110(241), 39-40, 20101014
  42. Development of Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Silicon/Insulator Interface Formation Technologies, Technical report of IEICE. SDM, 110(241), 67-68, 20101014
  43. Dry, Wet and Radical Oxidation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method, Technical report of IEICE. SDM, 110(241), 69-70, 20101014
  44. Development of Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Oxidation Simulation of Silicon Surfaces, IEICE technical report, 110(274), 41-43, 20101104
  45. AM05-23-001 Sound Generated from a Pair of Square Cylinders in a Uniform Flow, 2005, 2005
  46. Experiment-Integrated Multi-scale, Multi-physics Computational Chemistry Methods for Silicon-Materials and Devices, Technical report of IEICE. SDM, 111(249), 67-72, 20111013
  47. Development of Biofilm Growth Simulation based on Multiscale Computational Chemistry, Journal of Computer Chemistry, Japan, 15(6), 221-222, 2016
  48. Motion Analysis of the Cross Country Ski Race using Kinematic GNSS, The Proceedings of the Symposium on sports and human dynamics, 2017(0), C-2, 2017
  49. Large-Scale Electronic Structure Calculation of Phosphors for Luminescent Lamps, Proceedings of Annual Conference of The Illuminating Engineering Institute of Japan, 41(0), 114-114, 2008
  50. Advanced Development of Hydrogen Recombination Catalyst of Off-gas Treatment System:(2) Multi-level Computational Chemistry Study on Hydrogen Recombination Catalyst, Proceedings of Annual / Fall Meetings of Atomic Energy Society of Japan, 2011(0), 625-625, 2011
  51. Study of Deactivation of Hydrogen Recombination Catalyst of Off-gas Treatment System:(3) Hydrogen Recombination Catalyst Simulation Based on Computational Chemistry, Proceedings of Annual / Fall Meetings of Atomic Energy Society of Japan, 2010(0), 504-504, 2010
  52. Development of a mobile kinematic GPS logger and its evaluation of positioning accuracy, The Proceedings of the Symposium on sports and human dynamics, 2016(0), A-13, 2016
  53. Accurate Measurement of Temperature Change of Gliding Surface of Ski Associated with Snow Friction, The Proceedings of Mechanical Engineering Congress, Japan, 2018(0), 2018
  54. Race course profiling of the cross country ski using kinematic GNSS, The Proceedings of the Symposium on sports and human dynamics, 2018(0), C-31, 2018
  55. Practical computational chemistry for industrial innovation:Application to carbon reduction technologies, Oyo Buturi, 83(2), 116-120, 2014
  56. Tribology of Ski Wax, JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 64(10), 614-619, 2019
  57. Measurement of Head Motion during Double-Poling Technique in Cross-Country Ski Classical Race using Kinematic GNSS, The Proceedings of the Symposium on sports and human dynamics, 2019(0), A-12, 2019
  58. A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach, JAPANESE JOURNAL OF APPLIED PHYSICS, 48(4), 2009
  59. Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces, JAPANESE JOURNAL OF APPLIED PHYSICS, 48(4), 2009
  60. Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level, JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, 18(3), 211-222, 2010
  61. Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays, JAPANESE JOURNAL OF APPLIED PHYSICS, 49(4), 2010
  62. CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study, JOURNAL OF PHYSICAL CHEMISTRY C, 115(49), 24123-24132, 2011
  63. Restoration of p53-DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach, MEDICINAL CHEMISTRY RESEARCH, 21(2), 239-244, 2012
  64. Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51(11), 4458-4462, 2012
  65. Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation, JOURNAL OF PHYSICAL CHEMISTRY C, 116(23), 12559-12565, 2012
  66. A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate), JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, 45(8), 568-570, 2012
  67. Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers, POLYMER JOURNAL, 44(11), 1149-1153, 2012
  68. Evaluation for sintering of electrocatalysts and its effect on voltage drops in high-temperature proton exchange membrane fuel cells (HT-PEMFC), INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37(23), 18272-18289, 2012
  69. Quantum Chemical Molecular Dynamics Study of the Water-Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface, JOURNAL OF PHYSICAL CHEMISTRY C, 117(10), 5051-5066, 2013
  70. Anti-wear Chemistry of ZDDP and Calcium Borate Nano-additive. Coupling Experiments, Chemical Hardness Predictions, and MD Calculations, TRIBOLOGY LETTERS, 50(1), 95-104, 2013
  71. Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials, JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, 46(7), 421-423, 2013
  72. Theoretical assessment of emission efficiency of Eu2+-doped phosphors based on alkaline-earth network, JOURNAL OF CERAMIC PROCESSING RESEARCH, 14, S48-S51, 2013
  73. A computational chemistry approach for friction reduction of automotive engines, INTERNATIONAL JOURNAL OF ENGINE RESEARCH, 15(4), 399-405, 2014
  74. A New Approach for Error Reduction in the Volume Penalization Method, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 16(5), 1181-1200, 2014
  75. Theoretical investigation of the interactions in binding pocket of Reverse Transcriptase, SAUDI JOURNAL OF BIOLOGICAL SCIENCES, 22(6), 719-724, 2015
  76. Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level, NANOSCALE, 8(7), 4160-4172, 2016
  77. Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials, JOURNAL OF PHYSICAL CHEMISTRY C, 120(21), 11465-11480, 2016
  78. Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (I) Consideration of the suppression mechanism using a quantum dynamics calculation, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 53(6), 831-841, 2016
  79. Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (II) consideration of the Pt effect on oxide composition, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 54(3), 312-321, 2017
  80. Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels, CARBON, 129, 854-862, 2018
  81. Surface reduction processes of cerium oxide surfaces by H-2 using ultra quantum chemical molecular dynamic study (vol 164, pg 9, 2011), CATALYSIS TODAY, 353, 215-215, 2020
  82. Development and Application of Sintering Dynamics Simulation for Automotive Catalyst, TOPICS IN CATALYSIS, 52(13-20), 1852-1855, 2009
  83. A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication, JOURNAL OF PHYSICAL CHEMISTRY B, 113(52), 16526-16536, 2009
  84. Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions, MEDICINAL CHEMISTRY RESEARCH, 19(1), 1-10, 2010
  85. Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001), JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10(4), 2434-2443, 2010
  86. Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10(4), 2495-2502, 2010
  87. Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers, JAPANESE JOURNAL OF APPLIED PHYSICS, 49(4), 2010
  88. Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model, JAPANESE JOURNAL OF APPLIED PHYSICS, 49(4), 2010
  89. A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach, JAPANESE JOURNAL OF APPLIED PHYSICS, 49(4), 2010
  90. The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study, COMPUTERS IN BIOLOGY AND MEDICINE, 40(5), 498-508, 2010
  91. Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study, APPLIED SURFACE SCIENCE, 256(24), 7643-7652, 2010
  92. Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics, APPLIED SURFACE SCIENCE, 257(5), 1383-1389, 2010
  93. Porosity and Pt content in the catalyst layer of PEMFC: effects on diffusion and polarization characteristics, INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 5(12), 1948-1961, 2010
  94. A Computational Chemistry Study on Friction of h-MoS2 Part II Friction Anisotropy, JOURNAL OF PHYSICAL CHEMISTRY B, 114(48), 15832-15838, 2010
  95. Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 36(3), 2221-2229, 2011
  96. Surface reduction processes of cerium oxide surfaces by H-2 using ultra accelerated quantum chemical molecular dynamic study, CATALYSIS TODAY, 164(1), 9-15, 2011
  97. Modeling of hydrogen vacancy for dissociative adsorption of H-2 on Pd (111) surface by a quantum chemical molecular dynamics, CATALYSIS TODAY, 164(1), 16-22, 2011
  98. Computational Study on Carrier Injection in Ca/Poly(9,9 '-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods, JAPANESE JOURNAL OF APPLIED PHYSICS, 50(4), 2011
  99. Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells, JAPANESE JOURNAL OF APPLIED PHYSICS, 50(4), 2011
  100. Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode, JAPANESE JOURNAL OF APPLIED PHYSICS, 50(4), 2011
  101. Comparison of reactivity on step and terrace sites of Pd(3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study, APPLIED SURFACE SCIENCE, 257(24), 10503-10513, 2011
  102. Development and application of 3-D simulator for sintering and grain growth, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237, 828-828, 2009
  103. Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH(2)NH)-Ti-Cl(2), APPLIED SURFACE SCIENCE, 254(23), 7608-7611, 2008
  104. Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS(2) tribofilm, APPLIED SURFACE SCIENCE, 254(23), 7618-7621, 2008
  105. Development of porous structure simulator for multi-scale simulation of irregular porous catalysts, APPLIED SURFACE SCIENCE, 254(23), 7774-7776, 2008
  106. Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure, APPLIED SURFACE SCIENCE, 254(23), 7929-7932, 2008
  107. Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction, APPLIED SURFACE SCIENCE, 254(23), 7955-7958, 2008
  108. A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms, APPLIED SURFACE SCIENCE, 254(23), 7976-7979, 2008
  109. Quantum chemical studies for oxidation of morpholine by Cytochrome P450, JOURNAL OF INORGANIC BIOCHEMISTRY, 103(1), 20-27, 2009
  110. Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation, JAPANESE JOURNAL OF APPLIED PHYSICS, 48(4), 2009
  111. Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells, JAPANESE JOURNAL OF APPLIED PHYSICS, 48(4), 2009
  112. Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics, JOURNAL OF PHYSICAL CHEMISTRY C, 113(18), 7723-7727, 2009
  113. An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 903(1-3), 11-22, 2009
  114. Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2-Constrained Geometry Catalyst, TOPICS IN CATALYSIS, 52(6-7), 724-730, 2009
  115. A DFT study on the carbamates formation through the absorption of CO2 by AMP, INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 3(5), 612-616, 2009
  116. Dynamics of Hydrogen Spillover on Pt/gamma-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study, JOURNAL OF PHYSICAL CHEMISTRY C, 113(35), 15676-15683, 2009
  117. A graph theoretical approach for assessing bio-macromolecular complex structural stability, JOURNAL OF MOLECULAR MODELING, 15(11), 1349-1370, 2009
  118. Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 70(9), 1248-1255, 2009
  119. A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein, CHEMICAL PAPERS, 63(6), 654-661, 2009
  120. Multi-scale theoretical study of support effect on sintering dynamics of Pt, SURFACE SCIENCE, 603(20), 3049-3056, 2009
  121. Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study, APPLIED SURFACE SCIENCE, 256(4), 976-979, 2009
  122. Quantum molecular dynamics and computational fluid dynamics study on phase change behavior of water under laser irradiation, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 103-103, 2007
  123. Quantum chemical molecular dynamics study on the bond dissociation of excited water molecules, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 204-204, 2007
  124. Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study, JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, 15(5), 307-313, 2007
  125. A DFT study of the heme role in the N-demethylation of theophylline mediated by Compound I of cytochrome P450, MATERIALS TRANSACTIONS, 48(4), 730-734, 2007
  126. Does metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide occur at the morpholine ring? Quantum mechanical and molecular dynamics studies, MATERIALS TRANSACTIONS, 48(4), 740-744, 2007
  127. Theoretical study on electronic and electrical properties of nanostructural ZnO, JAPANESE JOURNAL OF APPLIED PHYSICS, 47(4), 2999-3006, 2008
  128. Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation, JAPANESE JOURNAL OF APPLIED PHYSICS, 47(4), 3010-3014, 2008
  129. Effect of surface termination on superlow friction of diamond film: A theoretical study, JAPANESE JOURNAL OF APPLIED PHYSICS, 47(4), 3032-3035, 2008
  130. Development of a seebeck coefficient prediction simulator using tight-binding quantum chemical molecular dynamics, JAPANESE JOURNAL OF APPLIED PHYSICS, 47(4), 3134-3137, 2008
  131. Numerical analysis of sound generation by a two-dimensionial cylinder in a uniform flow, Proceedings of the ASME/JSME Joint Fluids Engineering Conference, 1 C, 2161-2168, 20031201
  132. Multi-level simulation study of crystal growth and defect formation processes in SiC, Materials Science Forum, 600-603, 131-134, 20090101
  133. An elucidation of the interaction between Pt particles and CeO2 surfaces using tight-binding quantum chemistry method, Topics in Catalysis, 53(7-10), 700-706, 20100601
  134. Computational study of aeolian tones, ECCOMAS 2004 - European Congress on Computational Methods in Applied Sciences and Engineering, 20041201
  135. A new approach for error reduction in the volume penalizationmethod, Communications in Computational Physics, 16(5), 1181-1200, 20141101
  136. Confined water in nanoporous silica: Application to humidity sensors, 16th International Conference on Nanotechnology - IEEE NANO 2016, 270-272, 20161121
  137. Multi-scale theoretical study of sintering dynamics of Pt for automotive catalyst, SAE Technical Papers, 20090101
  138. Statistical laws of random strained vortices in turbulence, Physical Review Letters, 79(7), 1257-1260, 19970101
  139. Statistical laws and vortex structures in fully developed turbulence, Fluid Dynamics Research, 27(4), 247-267, 20001001
  140. Statistical laws of velocity circulation in homogeneous turbulence, Journal of the Physical Society of Japan, 69(6), 1661-1671, 20000101
  141. Statistical properties of random distribution of strained vortices in turbulence, Fluid Mechanics and its Applications, 46, 339-342, 19980101
  142. Separation of reflected shock waves due to the secondary interaction with vortices: Another mechanism of sound generation, Physics of Fluids, 14(10), 3733-3744, 20020101
  143. Control of aeolian tones radiated from a circular cylinder in a uniform flow, Physics of Fluids, 15(6), 1424-1441, 20030101
  144. A novel application of Curle's acoustic analogy to aeolian tones in two dimensions, Physics of Fluids, 16(5), 1297-1304, 20040101
  145. Aeolian tones radiated from flow past two square cylinders in tandem, Physics of Fluids, 18(4), 20060101
  146. Aeolian tones radiated from flow past two square cylinders in a side-by-side arrangement, Physics of Fluids, 18(4), 20060101
  147. Direct numerical simulation of noise from an airfoil in a uniform flow, Collection of Technical Papers - 12th AIAA/CEAS Aeroacoustics Conference, 2, 1350-1360, 20060101
  148. A DFT study of the heme role in the N-demethylation of theophylline mediated by compound i of cytochrome P450, Materials Transactions, 48(4), 730-734, 20070401
  149. Does metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3- phenylacrylamide occur at the morpholine ring? Quantum mechanical and molecular dynamics studies, Materials Transactions, 48(4), 740-744, 20070401
  150. Robotic path planning and protein complex modeling considering low frequency intra-molecular loop and domain motions., Genome informatics. International Conference on Genome Informatics, 17(2), 270-278, 20060101
  151. Temperature dependency of host emission from BaMgAl10O 17 and its relationship with geometrical structure, IDW '07 - Proceedings of the 14th International Display Workshops, 2, 965-968, 20071201
  152. Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory, IDW '07 - Proceedings of the 14th International Display Workshops, 1, 173-176, 20071201
  153. Defect levels in BaMgAl10O17 and SrMgAl 10O17: Theoretical and experimental approach, IDW '07 - Proceedings of the 14th International Display Workshops, 3, 2143-2146, 20071201
  154. Effect of surface contamination on destruction and recrystallization dynamics of MgO protecting layer in plasma display panel by molecular dynamics simulation method, IDW '07 - Proceedings of the 14th International Display Workshops, 2, 787-790, 20071201
  155. Development of Monta Program for material and process design in organic electroluminescence and plasma display panel, IDW '07 - Proceedings of the 14th International Display Workshops, 2, 1101-1104, 20071201
  156. Development of three-dimensional porous structure simulator for optimizing microstructure of SOFC anode, ECS Transactions, 7(1 PART 2), 2057-2064, 20071201
  157. Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction, Applied Surface Science, 254(23), 7955-7958, 20080930
  158. Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS 2 tribofilm, Applied Surface Science, 254(23), 7618-7621, 20080930
  159. A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms, Applied Surface Science, 254(23), 7976-7979, 20080930
  160. Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure, Applied Surface Science, 254(23), 7929-7932, 20080930
  161. Development of porous structure simulator for multi-scale simulation of irregular porous catalysts, Applied Surface Science, 254(23), 7774-7776, 20080930
  162. Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2, Applied Surface Science, 254(23), 7608-7611, 20080930
  163. A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach, Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008, 3, 713-716, 20081001
  164. Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study, Journal of the Society for Information Display, 15(5), 307-313, 20070501
  165. Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation, Japanese Journal of Applied Physics, 47(4 PART 2), 3010-3014, 20080425
  166. Effect of surface termination on superlow friction of diamond film: A theoretical study, Japanese Journal of Applied Physics, 47(4 PART 2), 3032-3035, 20080425
  167. Theoretical study on electronic and electrical properties of nanostructural ZnO, Japanese Journal of Applied Physics, 47(4 PART 2), 2999-3006, 20080425
  168. Development of a seebeck coefficient prediction simulator using tight-binding quantum chemical molecular dynamics, Japanese Journal of Applied Physics, 47(4 PART 2), 3134-3137, 20080425
  169. Quantum chemical studies for oxidation of morpholine by Cytochrome P450, Journal of Inorganic Biochemistry, 103(1), 20-27, 20090101
  170. Multi-scale simulation approach for polymer electrolyte fuel cell cathode design, ECS Transactions, 16(2 PART 1), 57-66, 20081201
  171. Computational evaluation of electrical conductivity on SiC and the influence of crystal defects, Materials Science Forum, 600-603, 497-500, 20090101
  172. An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications, Journal of Molecular Structure: THEOCHEM, 903(1-3), 11-22, 20090615
  173. Study of carbon monoxide oxidation on CeO2(111) using ultra accelerated quantum chemical molecular dynamics, Journal of Physical Chemistry C, 113(18), 7723-7727, 20090507
  174. Molecular dynamics and quantum chemical molecular dynamics simulations for the design of MgO protecting layer in plasma display panel, Proceedings of International Meeting on Information Display, 8, 1049-1052, 20081201
  175. A DFT study on the carbamates formation through the absorption of CO2 by AMP, International Journal of Greenhouse Gas Control, 3(5), 612-616, 20090901
  176. Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach, Journal of Physics and Chemistry of Solids, 70(9), 1248-1255, 20090901
  177. Dynamics of hydrogen spillover on Pt/γ-Al2O3 catalyst surface: A quantum chemical molecular dynamics study, Journal of Physical Chemistry C, 113(35), 15676-15683, 20090903
  178. A graph theoretical approach for assessing bio-macromolecular complex structural stability, Journal of Molecular Modeling, 15(11), 1349-1370, 20090501
  179. Multi-scale theoretical study of support effect on sintering dynamics of Pt, Surface Science, 603(20), 3049-3056, 20091015
  180. A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein, Chemical Papers, 63(6), 654-661, 20091001
  181. Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study, Applied Surface Science, 256(4), 976-979, 20091130
  182. Development and application of sintering dynamics simulation for automotive catalyst, Topics in Catalysis, 52(13-20), 1852-1855, 20091201
  183. A computational chemistry study on friction of h-MoS2. Part I. Mechanism of single sheet lubrication, Journal of Physical Chemistry B, 113(52), 16526-16536, 20091231
  184. Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions, Medicinal Chemistry Research, 19(1), 1-10, 20100201
  185. Host emission from BaMgAl10O17 and SrMgAl 10O17 phosphor: Effects of temperature and defect level, Journal of the Society for Information Display, 18(3), 211-222, 20100301
  186. Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives, Modelling and Simulation in Materials Science and Engineering, 18(3), 20100330
  187. Tribochemical reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum Chemical/Classical molecular dynamics study, Journal of Nanoscience and Nanotechnology, 10(4), 2495-2502, 20100401
  188. Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+-doped phosphors, Journal of the Society for Information Display, 18(4), 301-309, 20100401
  189. Development of a multi-scale electromigration simulator based on a combination of ultra accelerated quantum chemical molecular dynamics and kinetic Monte Carlo methods application to Cu interconnects lifetime simulation, Japanese Journal of Applied Physics, 48(4 PART 2), 20090401
  190. A Theoretical study of initial deposition processes of Mg on MgO: A novel quantum chemical molecular dynamics approach, Japanese Journal of Applied Physics, 48(4 PART 2), 20090401
  191. Simulation of electron diffusion in TiO2 porous structures in dye-sensitized solar cells, Japanese Journal of Applied Physics, 48(4 PART 2), 20090401
  192. Novel method based on quantum chemistry for calculation of ion induced secondary electron emission coefficient of MgO surfaces, Japanese Journal of Applied Physics, 48(4 PART 2), 20090401
  193. The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study, Computers in Biology and Medicine, 40(5), 498-508, 20100501
  194. Effect of misfit angle on superlubricity of molybdenum disulfide: A computational chemistry study, World Tribology Congress 2009 - Proceedings, 20091201
  195. Computational chemistry study on tribochemistry of additive-based solid lubrication, World Tribology Congress 2009 - Proceedings, 20091201
  196. Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry, World Tribology Congress 2009 - Proceedings, 20091201
  197. Calculation of viscosities of complex lubricants using ultra-accelerated quantum chemical molecular dynamics, World Tribology Congress 2009 - Proceedings, 20091201
  198. A theoretical study on initial processes of Li-Ion transport at the electrolyte/cathode interface: A quantum chemical molecular dynamics approach, Japanese Journal of Applied Physics, 49(4 PART 2), 20100401
  199. Modeling of dye-sensitized solar cells based on TiO2 electrode structure model, Japanese Journal of Applied Physics, 49(4 PART 2), 20100401
  200. Quantum chemistry study of surface structure effects on secondary electron emission in MgO protecting layers for plasma displays, Japanese Journal of Applied Physics, 49(4 PART 2), 20100401
  201. Development of computational method for analysis of carrier transfer in light-emitting polymers, Japanese Journal of Applied Physics, 49(4 PART 2), 20100401
  202. Multi-scale theoretical study of sintering dynamics of pt for automotive catalyst, SAE International Journal of Fuels and Lubricants, 2(2), 337-345, 20100609
  203. Excitation energy transfer pathway in Eu-doped BaMgAl10O 17 and NaAl11O17; A theoretical approach, IDW '08 - Proceedings of the 15th International Display Workshops, 2, 823-826, 20081201
  204. A computational study on protecting layer of POP: Secondary electron emission property and surface structure, IDW '08 - Proceedings of the 15th International Display Workshops, 3, 1861-1864, 20081201
  205. Computational study for designing high γ protecting layer: Development of a novel γ estimation method based on quantum chemistry, IDW '09 - Proceedings of the 16th International Display Workshops, 3, 1949-1952, 20091201
  206. Development of calculation method for excited energy distribution in photo-excitation equilibrium state, IDW '09 - Proceedings of the 16th International Display Workshops, 2, 975-978, 20091201
  207. Development of novel method based on quantum chemistry calculation for analysis of carrier transfer in light emitting layers, IDW '09 - Proceedings of the 16th International Display Workshops, 1, 439-442, 20091201
  208. Quantum chemistry study on absorption spectra, electronic and electrical properties of organic dye on anatase(001), Journal of Nanoscience and Nanotechnology, 10(4), 2434-2443, 20100401
  209. Adsorption and dissociation of molecular hydrogen on Pt/CeO 2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study, Applied Surface Science, 256(24), 7643-7652, 20101001
  210. Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface, e-Journal of Surface Science and Nanotechnology, 8, 272-274, 20100529
  211. Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH2NHTiCl2- Constrained geometry catalyst, Topics in Catalysis, 52(6-7), 724-730, 20090601
  212. Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics, Applied Surface Science, 257(5), 1383-1389, 20101215
  213. Porosity and Pt content in the catalyst layer of PEMFC: Effects on diffusion and polarization characteristics, International Journal of Electrochemical Science, 5(12), 1948-1961, 20101201
  214. A computational chemistry study on friction of h-MoS2. Part II. Friction anisotropy, Journal of Physical Chemistry B, 114(48), 15832-15838, 20101209
  215. Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance, International Journal of Hydrogen Energy, 36(3), 2221-2229, 20110201
  216. Theoretical studies of hydrogen spillover mechanism for developing next generation automobile catalyst: A quantum chemical molecular dynamics study, ACS National Meeting Book of Abstracts, 20101201
  217. Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study, Catalysis Today, 164(1), 9-15, 20110430
  218. Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (1 1 1) surface by a quantum chemical molecular dynamics, Catalysis Today, 164(1), 16-22, 20110430
  219. Computational study on carrier injection in Ca/poly(9,90-dioctylfluorene) interface by using quantum chemistry and Monte Carlo methods, Japanese Journal of Applied Physics, 50(4 PART 2), 20110401
  220. Multiscale simulation of dye-sensitized solar cells considering schottky barrier effect at photoelectrode, Japanese Journal of Applied Physics, 50(4 PART 2), 20110401
  221. Theoretical study on effect of SiC crystal structure on carrier transfer in quantum dot solar cells, Japanese Journal of Applied Physics, 50(4 PART 2), 20110401
  222. A computational chemistry study on relationship between crystal structure and emission property of Eu2+-doped phosphors, IDW'10 - Proceedings of the 17th International Display Workshops, 1, 283-286, 20101201
  223. Computational screening of host crystal for phosphors: Correlation of Eu2+ emission wavelength with stoichiometry, IDW'10 - Proceedings of the 17th International Display Workshops, 2, 1093-1094, 20101201
  224. Study of carrier injection in PDOF/Ca interface by using carrier transfer simulation method, IDW'10 - Proceedings of the 17th International Display Workshops, 1, 303-306, 20101201
  225. Computational study on cation effects on emission wavelength of Ca 1-xMxAlSiN3:Eu2+ (M=Li,Na,Mg,Sr,Ba,Y,La), Proceedings of International Meeting on Information Display, 26-27, 20101201
  226. Development of quantum efficiency simulator for phosphors and its application to Eu2+-doped SrS, Proceedings of International Meeting on Information Display, 108-109, 20101201
  227. Molecular modeling of supported precious metal catalyst for the reduction of automobile exhaust: A quantum chemical molecular dynamics study, ACS National Meeting Book of Abstracts, 20110825
  228. Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study, Applied Surface Science, 257(24), 10503-10513, 20111001
  229. CO oxidation and NO reduction on a MgO(100) supported Pd cluster: A quantum chemical molecular dynamics study, Journal of Physical Chemistry C, 115(49), 24123-24132, 20111215
  230. Assessment of the antifouling properties of polyzwitterions from free energy calculations by molecular dynamics simulations, Industrial and Engineering Chemistry Research, 51(11), 4458-4462, 20120321
  231. Friction reduction mechanism of hydrogen- and fluorine-terminated diamond-like carbon films investigated by molecular dynamics and quantum chemical calculation, Journal of Physical Chemistry C, 116(23), 12559-12565, 20120614
  232. A theoretical design of surface modiers for suppression of membrane fouling: Potential of poly(2-methoxyethylacrylate), Journal of Chemical Engineering of Japan, 45(8), 568-570, 20120830
  233. Evaluation for sintering of electrocatalysts and its effect on voltage drops in high-temperature proton exchange membrane fuel cells (HT-PEMFC), International Journal of Hydrogen Energy, 37(23), 18272-18289, 20121201
  234. Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers, Polymer Journal, 44(11), 1149-1153, 20121101
  235. Quantum chemical molecular dynamics study of the water-gas shift reaction on a Pd/MgO(100) catalyst surface, Journal of Physical Chemistry C, 117(10), 5051-5066, 20130314
  236. Anti-wear chemistry of ZDDP and calcium borate nano-additive. Coupling experiments, chemical hardness predictions, and MD calculations, Tribology Letters, 50(1), 95-104, 20130401
  237. Theoretical assessment of emission efficiency of Eu2+-doped phosphors based on alkaline-earth network, Journal of Ceramic Processing Research, 14(SUPPL.1), 20130701
  238. Computational chemistry study on the microscopic interactions between biomolecules and hydrophilic polymeric materials, Journal of Chemical Engineering of Japan, 46(7), 421-423, 20130801
  239. Quantum chemical molecular dynamics approach to tribochemical reactions in lubrication processes, Toraibarojisuto/Journal of Japanese Society of Tribologists, 58(9), 610-615, 20131129
  240. 19.3: Electronic structure calculation and QSPR analysis of Eu 2+-doped oxide phosphors: Relationship between emission wavelength and crystal structure, Digest of Technical Papers - SID International Symposium, 40, 254-257, 20091201
  241. Direct numerical simulation of aeolian tones, 7th AIAA/CEAS Aeroacoustics Conference and Exhibit, 20011201
  242. Challenge toward microstructure optimization of irregular porous materials by three-dimentional porous structure simulator, Ceramic Engineering and Science Proceedings, 29(7), 135-150, 20091201
  243. A computational chemistry approach for friction reduction of automotive engines, International Journal of Engine Research, 15(4), 399-405, 20140101
  244. Tight-binding quantum chemical molecular dynamics of oxygen migration of rh-supporting CeO2 Surfaces, Twin Research and Human Genetics, 1704(3), 20140101
  245. Experiment-integrated multi-scale multi-physics computational chemistry modeling of overbased detergent micelle in lubricants, Society of Tribologists and Lubrication Engineers Annual Meeting and Exhibition 2014, 1, 344-346, 20140101
  246. Development and accuracy of ultra-accelerated quantum chemical molecular dynamics method for a variety of tribological applications, 5th World Tribology Congress, WTC 2013, 1, 713-716, 20130101
  247. Lubrication of iron oxide by adsorbed C18 fatty acids in vacuum: A quantum chemistry MD simulation, 5th World Tribology Congress, WTC 2013, 2, 1612-1613, 20130101
  248. Tight-binding quantum chemical molecular dynamics of oxygen migration of rh-supporting CeO2 surfaces, Materials Research Society Symposium Proceedings, 1704, 20140101
  249. Influence of the sintering of electrocatalysts and decrease of proton conductivity on the current-voltage performance in the high-temperature proton exchange membrane fuel cells (HT-PEMFC), ECS Transactions, 61(13), 7-22, 20140101
  250. A guideline for designing more durable catalysts based on the cohesive characteristics of 3d, 4d and 5d metals, EFC 2013 - Proceedings of the 5th European Fuel Cell Piero Lunghi Conference, 319-320, 20130101
  251. Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (I) Consideration of the suppression mechanism using a quantum dynamics calculation, Journal of Nuclear Science and Technology, 53(6), 831-841, 20160602
  252. Theoretical investigation of the interactions in binding pocket of Reverse Transcriptase, Saudi Journal of Biological Sciences, 22(6), 719-724, 20150101
  253. Corrigendum to “Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study‿ [Catal. Today 164 (1) (2011) 9–15](S0920586110006127)(10.1016/j.cattod.2010.10.011), Catalysis Today, 353, 20200815
  254. Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level, Nanoscale, 8(7), 4160-4172, 20160221
  255. Quantum chemical evaluation for the stability of liquid sodium containing titanium nanoparticles, International Conference on Nuclear Engineering, Proceedings, ICONE, 2015-January, 20150101
  256. Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials, Journal of Physical Chemistry C, 120(21), 11465-11480, 20160602
  257. Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (II) consideration of the Pt effect on oxide composition, Journal of Nuclear Science and Technology, 54(3), 312-321, 20170304
  258. Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels, Carbon, 129, 854-862, 20180401
  259. Particulate Matter Formation Dynamics as Investigated by Ultra-Accelerated Quantum Chemical Molecular Dynamics Coupled with Canonical Monte Carlo Method, SAE Technical Papers, 20160101
  260. Experimental and numerical evaluation of temperature variation by frictional heating at the interface between snow and ski, Journal of Biomechanical Science and Engineering, 15(1), 20200101
  261. Three-dimensional DNS of sound generated by oblique collision of vortex rings, 13th AIAA/CEAS Aeroacoustics Conference (28th AIAA Aeroacoustics Conference), 20070101