Kyushu University Academic Staff Educational and Research Activities Database
List of Papers
Michihisa KOYAMA Last modified date:2017.02.03

Professor / Frontier Energy Research Division / Inamori Frontier Research Center


Papers
1. K. Sato, H. Tomonaga, T. Yamamoto, Syo Matsumura, N. D. B. Zulkifli, Takayoshi Ishimoto, Michihisa KOYAMA, K. Kusada, H. Kobayashi, H. Kitagawa, K. Nagaoka, A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles, Scientific Reports, 6, 2016.06.
2. 屋山 巴, Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Investigation of Hydrogen Absorption Properties of Rhodium-Silver Alloys
, Journal of Alloys and Compounds, 662, 2016.03.
3. Shusheng Liu, A. Takayama, Syo Matsumura, Michihisa KOYAMA, Image contrast enhancement of Ni/YSZ anode during the slice-and-view process in FIB-SEM, Journal of Microscopy, 261, 3, 2016.03.
4. Takayoshi Ishimoto, Y. Ito, T. Tada, R. Oike, T. Nakamura, K. Amezawa, Michihisa KOYAMA, Theoretical study on temperature-effect of electronic structure and spin state in LaCoO3 by using density functional theory, Solid State Ionics, 285, 2016.02.
5. Takayoshi Ishimoto, Michihisa KOYAMA, Electronic Structure and Phase Stability of PdPt Nanoparticles, The Journal of Physical Chemistry Letters, 7, 2016.02.
6. Kongfa Chen, SHUSHENG LIU, P. Guagliardo, M. R. Kilburn, Michihisa KOYAMA, S. P. Jiang, A fundamental study of boron deposition and poisoning of La0.8Sr0.2MnO3 cathode of solid oxide fuel cells under accelerated conditions, Journal of The Electrochemical Society, 162, 12, 2015.12.
7. 屋山 巴, Takayoshi Ishimoto, Michihisa KOYAMA, Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys, Journal of Alloys and Compounds, 653 , 2015.12.
8. Kongfa Chen, SHUSHENG LIU, N. Ai, Michihisa KOYAMA, S. P. Jiang, Why solid oxide cells can be reversibly operated under solid oxide electrolysis cell and fuel cell modes?, Physical Chemistry Chemical Physics, 17, 2015.12.
9. SHIXUE LIU, Takayoshi Ishimoto, Michihisa KOYAMA, First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles, International Journal of Quantum Chemistry, 115, 22, 2015.11.
10. SHIXUE LIU, Takayoshi Ishimoto, D. Monder, Michihisa KOYAMA, First-principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode, The Journal of Physical Chemistry C, 119, 49, 2015.11.
11. C.-T. Lin, Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Analysis of Cation Diffusion Pathway in SOFC Electrolyte, Journal of Computer Chemistry, Japan, 14, 3, 2015.10.
12. Takayoshi Ishimoto, Y. Inadomi, 本田 宏明, Michihisa KOYAMA, Parallel Performance Analysis for Electronic Structure Calculation of Metal Nanoparticles, Journal of Computer Chemistry, Japan, 14, 3, 2015.10.
13. David Samuel Rivera, Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Approach to the CH4 Decomposition on BaTiO3(001) , ECS Transactions, 66, 139, 2015.08.
14. Shusheng Liu, Zhenjun Jiao, Naoki Shikazono, Syo Matsumura, Michihisa KOYAMA, Observation of the Ni/YSZ Interface in a Conventional SOFC, Journal of The Electrochemical Society, 162, 7, 2015.07.
15. Taufiq Bin Nur, Yasunori Kikuchi, Takayoshi Ishimoto, 本田 國昭, Michihisa KOYAMA, Sensitivity Analysis for the Efficiency Improvement of a Light Integrated Gasification Fuel Cell Power Plant , ECS Transactions, 68, 1, 2015.07.
16. Takayoshi Ishimoto, K. Sato, T. Tada, K. Amezawa, Michihisa KOYAMA, Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3  , ECS Transactions, 68, 1, 2015.07.
17. Shusheng Liu, Syo Matsumura, Michihisa KOYAMA, Boundary Observation and Contrast Tuning of Ni/YSZ Anode by TEM and FIB-SEM , ECS Transactions, 68, 1, 2015.07.
18. C.-T. Lin, Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Analysis of Cation Diffusion Pathway in SOFC Interlayer , ECS Transactions, 68, 1, 2015.07.
19. SAHA LETON CHANDRA, Albert Iskandarov, Kazuhide Nakao, Takayoshi Ishimoto, Y. Umeno, Michihisa KOYAMA, Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling, ECS Transactions, 68, 1, 2015.07.
20. David Samuel Rivera, Takayoshi Ishimoto, T.-Q. Tuyen, Yusuke Shiratori, Michihisa KOYAMA, Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surfaces of BaTiO3(001)  , ECS Transactions, 68, 1, 2015.07.
21. Taufiq Bin Nur, Yasunori Kikuchi, Takayoshi Ishimoto, 本田 國昭, Michihisa KOYAMA, Conceptual Design of Light Integrated Gasification Fuel Cell Based on Thermodynamic Process Simulation, Applied Energy, 147, 2015.06.
22. SHIXUE LIU, Takayoshi Ishimoto, Michihisa KOYAMA, First-principles study of Oxygen Coverage Effect on Hydrogen Oxidation on Ni(111) Surface, Applied Surface Science, 333, 2015.04.
23. Junya Oishi, Junichiro Otomo, Yoshito Oshima, Michihisa KOYAMA, The Effects of Minor Elements in La0.6Sr0.4Co0.2Fe0.8O3-d Cathodes on Oxygen Reduction Reaction, Journal of Power Sources, 277, 2015.03.
24. Takayoshi Ishimoto, Yumi Hamatake, Hiroki Kazuno, Takayuki Kishida, Michihisa KOYAMA, Theoretical study on support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode, Applied Surface Science, 324, 76-81 , 2015.01.
25. Teppei Ogura, Takayoshi Ishimoto, Michihisa KOYAMA, 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, 2014.11.
26. Anli Yang, Osami Sakata, Kohei Kusada, 屋山 巴, Hideki Yoshikawa, Takayoshi Ishimoto, Michihisa KOYAMA, Hirokazu Kobayashi, Hiroshi Kitagawa, The Valence Band Structure of AgxRh1-x Alloy Nanoparticles, Applied Physics Letters, 105, 2014.10.
27. Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Study on Interaction Energy Between Water and Graphene Model Compounds, Journal of Computer Chemistry, Japan, 13, 3, 328-331, 2014.09.
28. Takayoshi Ishimoto, Hiroki Kazuno, Takayuki Kishida, Michihisa KOYAMA, Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell, Solid State Ionics, 262, 328-331, 2014.09.
29. Shusheng Liu, Michihisa KOYAMA, Shoichi Toh, Syo Matsumura, Microstructure evolution of NiO-YSZ cermet during sintering, Solid State Ionics, 262, 460-464, 2014.09.
30. Michihisa KOYAMA, 木村 誠一郎, Yasunori Kikuchi, Takao Nakagaki, 板岡 健之, Present Status and Points of Discussion for Future Energy Systems in Japan from the Aspects of Technology Options, Journal of Chemical Engineering of Japan, 47, 7, 499-513, 2014.07.
31. Yasunori Kikuchi, 木村 誠一郎, 岡本吉隆, Michihisa KOYAMA, A scenario analysis of future energy systems based on an energy flow model represented as functionals of technology options, Applied Energy, 132, 586-601, 2014.07.
32. Kazuhide Nakao, Takayoshi Ishimoto, Michihisa KOYAMA, Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, The Journal of Physical Chemistry C, , 118, 29, 15766-15772, 2014.07.
33. Taufiq Bin Nur, Takayoshi Ishimoto, Yasunori Kikuchi, 本田 國昭, Michihisa KOYAMA, Thermodynamic Modeling and Parametric Study of an Integrated Gasification Fuel Cell Combined Cycle (IGFC) , Proceedings of 11th European SOFC & SOE Forum, 57, 1, A1222, 2014.06.
34. David Samuel Rivera, Takayoshi Ishimoto, Michihisa KOYAMA, Theoretical Study of the Sulfur Effect on the Properties of BaTiO3 as Anode for Solid Oxide Fuel Cells   , Proceedings of 11th European SOFC & SOE Forum, 57, 1, B0621, 2014.06.
35. Teppei Ogura, Haruhiko Kohno, SHIXUE LIU, Takayoshi Ishimoto, Michihisa KOYAMA, Hisayoshi Tsukikawa, Tajima Masaki, Detailed Kinetic Modeling for SOFC Ni Pattern Anodes Fuelled by Methane, ECS Transactions, 57, 1, 2865-2870, 2013.10.
36. Haruhiko Kohno, SHIXUE LIU, Teppei Ogura, Takayoshi Ishimoto, Dayadeep S. Monder, Kunal Karan, Michihisa KOYAMA, Detailed Transport-Reaction Models for SOFC Ni-YSZ Patterned Anodes: A Critical Inquiry, ECS Transactions, 57, 1, 2821-2830, 2013.10.
37. David Samuel Rivera, Takayoshi Ishimoto, Michihisa KOYAMA, Density Functional Theory Study on the Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode , ECS Transactions, 57, 1, 2723-2732, 2013.10.
38. Takayoshi Ishimoto, Yumi Ito, Haruhiko Kohno, Michihisa KOYAMA, Density Functional Theory Calculation of Spin-State Transition in LaCoO3, ECS Transactions, 57, 1, 2655-2660, 2013.10.
39. SAHA LETON CHANDRA, Kazuhide Nakao, Takayoshi Ishimoto, Haruhiko Kohno, Michihisa KOYAMA, Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, ECS Transactions, 57, 1, 2649-2654, 2013.10.
40. SHIXUE LIU, Takayoshi Ishimoto, Haruhiko Kohno, Michihisa KOYAMA, First-Principles Calculations of the Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface, ECS Transactions, 57, 1, 2429-2436, 2013.10.
41. SHIXUE LIU, Takayoshi Ishimoto, Haruhiko Kohno, Michihisa KOYAMA, First-Principles Calculations of the Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface, ECS Transactions, 57, 1, 2429-2436, 2013.10.
42. Junya Oishi, Juinichiro Otomo, Yoshito Oshima, Michihisa KOYAMA, The Effects of Minor Components in LSCF Cathode on Oxygen Reduction Reaction   , ECS Transactions, 57, 1, 1909-1916, 2013.10.
43. Kazuhide Nakao, Takayoshi Ishimoto, Haruhiko Kohno, Michihisa KOYAMA, Moleular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet  , ECS Transactions, 57, 1, 1407-1413, 2013.10.
44. LIU SHUSHENG, Shoichi Toh, 大尾 岳史, Michihisa KOYAMA, Syo Matsumura, Microstructure Observation of Ni/YSZ Boundary by TEM and STEM , ECS Transactions, 57, 1, 1401-1405, 2013.10.
45. T. Ishimoto, T. Ogura, M. Koyama, L. Yang, S. Kinoshita, T. Yamada, M. Tokunaga, H. Kitagawa, The Journal of Physical Chemistry C, 117(20) (2013) 10607-10614.
A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework.
46. M. Koyama, H. Kohno, T. Ogura, T. Ishimoto, Journal of Computer Chemistry, Japan, 12(1) (2013) 1-7.
Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies.
47. Kazuki Nakamura, Kazushige Ohno, Michihisa KOYAMA, Akira Miyamoto, Nozomu Hatakeyama, Kotaro Okushi, Masayuki Miyano, A New Method for Characterization of Porous Structure without Mercury; Application to Porous Materials of Diesel Particulate Filters   , SAE Technical Paper, 2013-01-0457, 2013.04.
48. Michihisa KOYAMA, Yuki Amano, SHIXUE LIU, Takayoshi Ishimoto, Reaction Mechanism of Ethanol Oxidation over Gold Catalyst under Alkaline Environment    , ECS Transactions, 50, 2, 1907-1912, 2013.01.
49. T. Ishimoto, M. Koyama, A review of molecular-level mechanism of membrane degradation in polymer electrolyte fuel cell , Membranes, 2, 3, 2012.07.
50. T. Ishimoto, M. Koyama, Theoretical Study on Solubility from Pt Electrocatalyst and Reactivity in Electrolyte Environment of Pt Complex in PEFC, International Journal of Electrochemistry, 2012, 2012.05.
51. T. Ishimoto, M. Koyama, Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+ , Chemical Physics, 392, 1, 166-169, 2012.01.
52. K. Sasaki, K. Haga, T. Yoshizumi, D. Minematsu, E. Yuki, R. Liu, C. Uryu, T. Oshima, T. Ogura, Y. Shiratori, K. Ito, M. Koyama, K. Yokomoto, Chemical Durability of SOFCs: Influence of impulities on long-term performance , Journal of Power Sources, 196, 9130-9140 , 2011.11.
53. T. Ishimoto, T. Ogura, M. Koyama, Computational and Theoretical Chemistry, 975 (2011) 92-98.
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 .
54. Y. Fukushima, Y. Kikuchi, Y. Kajikawa, M. Kubota, T. Nakagaki, M. Matsukata, Y. Kato, M. Koyama, Tackling Power Outages in Japan: The Earthquake Compels a Swift Transformation of the Power Supply , Journal of Chemical Engineering of Japan, 44, 6, 365-369 , 2011.06.
55. T. Ishimoto, T. Ogura, M. Koyama, Theoretical Study on Chemical Degradation Mechanism of Nafion Side Chain by the Attack of OH Radical in Polymer Electrolyte Fuel Cell    , ECS Transactions, 35, 27, 1-6, 2011.05.
56. T. Ogura, K. Nakao, T. Ishimoto, M. Koyama, Computational Study on Impurities Poisoning and Degradation of an SOFC Anode Based on Density Functional Theory , ECS Transactions, 35, 1, 853-858, 2011.05.
57. K. Nakao, T. Ogura, T. Ishimoto, M. Koyama, Theoretical Study for the Sintering of Nickel Anode in Solid Oxide Fuel Cell  , ECS Transactions, 35, 1, 1661-1667, 2011.05.
58. T. Tokumasu, I. Ogawa, M. Koyama, T. Ishimoto, A. Miyamoto, Journal of The Electrochemical Society, 158(2) (2011) B175-B179, A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane .
59. Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst, T. Ishimoto, T. Ogura, M. Umeda, M. Koyama, 115(7) (2011) 3136-3142
.
60. T. Ishimoto, R. Nagumo, T. Ogura, T. Ishihara, B. Kim, A. Miyamoto, M. Koyama, Chemical Degradation Mechanism of Model Compound, CF3(CF2)3O(CF2)2OCF2SO3H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs , Journal of The Electrochemical Society, 157, 9, B1305-B1309 , 2010.09.
61. A Metal-Organic Framework as An Electrocatalyst for Ethanol Oxidation, L. Yang, S. Kinoshita, T. Yamada, S. Kanda, H. Kitagawa, M. Tokunaga, T. Ishimoto, T. Ogura, R. Nagumo, A. Miyamoto, M. Koyama, Angewandte Chemie International Edition, 49(31) (2010) 5348-5351 (selected as "hot paper" by Editor's choice)
.
62. T. Ogura, T. Ishimoto, R. Nagumo, M. Koyama, Computational Study for Sulfur Poisoning on a SOFC Anode Using Density Functional Theory    , Proceeding of 9th European SOFC Forum, 7-128, 2010.06.
63. S. M. A. Rauf, M. Ismael, K. K. Sahu, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, 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, 2010.05.
64. T. Onodera, Y. Morita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, 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, 2010.04.
65. H. Onuma, H. Tanno, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, R. C. Deka, H. Kajiyama, T. Shinoda, A. Miyamoto, Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level , JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, 18, 3, 211-222, 2010.03.
66. T. Onodera, Y. Morita, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, F. Dassenoy, C. Minfray, L. Joly-Pottuz, J. M. Martin, A. Miyamoto, 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, 2009.12.
67. S. M. A. Rauf, M. Ismael, K. K. Sahu, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, 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, 2009.12.
68. A. Suzuki, K. Nakamura, R. Sato, K. Okushi, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, Development and Application of Sintering Dynamics Simulation for Automotive Catalyst  , Topics in Catalysis, 52, 13-20, 1852-1855, 2009.12.
69. T. Onodera, T. Kuriaki, Y. Morita, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, C. Minfray, J. M. Martin, A. Miyamoto, Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study, Applied Surface Science, 256, 4, 976-979, 2009.11.
70. T. Onodera, T. Kuriaki, Y. Morita, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, C. Minfray, J. M. Martin, A. Miyamoto, Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study , Applied Surface Science, 256, 4, 976-979 , 2009.11.
71. T. Ishimoto, R. Nagumo, T. Ogura, M. Koyama, Theoretical Study on Dissoloved Structure of Pt Complex in Polymer Electrolyte Fuel Cell  , ECS Transactions, 25, 1, 799-806, 2009.10.
72. T. Ogura, T. Ishimoto, R. Nagumo, M. Koyama, Theoretical Study for Properties of SOFC Anode Using Three-Dimensional Porous Structure Simulator , ECS Transactions, 25, 2, 1847-1853, 2009.10.
73. Z. Zhu, R. C. Deka, A. Chutia, R. Sahnoun, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Volume: 70 Issue: 9 Pages: 1248-1255
, 2009.09.
74. M. Ismael, R. Sahnoun, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, S. Shimizu, C. A. Del Carpio, A. Miyamoto, A DFT study on the carbamates formation through the absorption of CO2 by AMP , International Journal of Greenhouse Gas Control, 3 (2009) 612-616, 2009.09.
75. F. Ahmed, Md. K. Alam, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study , The Journal of Physical Chemistry C, 113 (2009) 15676-15683, 2009.08.
76. Md. K. Alam, F. Ahmed, K. Nakamura, A. Suzuki, R. Sahnoun, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, and A. Miyamoto, Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics , The Journal of Physical Chemistry C, 113 (2009) 7723-7727. , 2009.04.
77. H. Tsuboi, A. Kato, H. Sato, F. Hasekura, S. Oda, H. Setogawa, C. Abe, A. Chutia, C. Lv, Z. Zhu, R. Miura, A. Suzuki, R. Sahnoun, M. Koyama, N. Hatakeyama, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, 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 (2009) 04C020, 2009.04.
78. A. Endou, H. Onuma, H. Kikuchi, I. Yamashita, K. Serizawa, K. Inaba, R. Sato, M. Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, C. A. Del Carpio, M. Kubo, H. Kajiyama, A. Miyamoto, A theoretical study of initial deposition processes of Mg on MgO:A novel quantum chemical molecular dynamics approach , Japanese Journal of Applied Physics, 48 (2009) 04C126, 2009.04.
79. K. Serizawa, H. Onuma, H. Kikuchi, M. Kitagaki, I. Yamashita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, H. Kajiyama, A. Miyamoto, A Novel Method based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces , Japanese Journal of Applied Physics, 48 (2009) 04C145, 2009.04.
80. K. Ogiya, C. Lv, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells , Japanese Journal of Applied Physics, 48 (2009) 04C166. , 2009.04.
81. A. R. Shaikh, R. Sahnoun, E. Broclawik, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto , Quantum chemical studies for oxidation of morpholine by Cytochrome P450, Journal of Inorganic Biochemistry, 103 (2009) 20-27. , 2009.01.
82. Hideyuki Tsuboi, Megumi Kabasawa, Seika Ouchi, Miki Sato, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto, Computational Evaluation of Electrical Conductivity on SiC and The Influence of Crystal Defects, Materials Science Forum, 600-603 (2009) 497-500, 2009.01.
83. Hiromitsu Takaba, Ai Sagawa, Miki Sato, Seika Ouchi, Yuko Yoshida, Yukie Hayashi, Emi Sato, Kenji Inaba, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto, Multi-level Simulation Study of Crystal Growth and Defect Formation Processes in SiC, Materials Science Forum, 600-603 (2009) 131-134 , 2009.01.
84. M. Koyama, D. Kim, B. Kim, T. Hattori, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo and A. Miyamoto, Multi-scale Simulation Approach for Polymer Electrolyte Fuel Cell Cathode Design, ECS Transactions, 16(2) (2008) 57-66, 2008.01.
85. Michihisa Koyama, Hiroshi Fukunaga, Kei Ogiya, Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto, Challenge toward Microstructure Optimization of Irregular Porous Materials by Three-dimensional Porous Structure Simulator, Advances in Bioceramics and Porous Ceramics: Ceramic Engineering and Science Proceedings, 29(7) (2008), 2008.01.
86. C. Minfray, T. Le Mogne, J. M. Martin, T. Onodera, S. Nara, S. Takahashi, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto , Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction, Tribology Transactions, 51 (2008) 589-601. , 2008.01.
87. A. Endou, T. Onodera, S. Nara, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, C. A. Del Carpio, M. Kubo, A. miyamoto , A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach, Tribology Online, 3 (2008) 280-284. , 2008.01.
88. T. Onodera, Y. Morita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, C. Minfray, J.-M. Martin, and A. Miyamoto, A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms , Applied Surface Science, 254 (2008) 7976-7979. , 2008.01.
89. H. Takaba, S. Hayashi, H. Zhong, H. Malani, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction , Applied Surface Science, 254 (2008) 7955-7958. , 2008.01.
90. T. Hattori, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kuboa, C. A. Del Carpio, A. Miyamoto, Development of the Overpotential Simulator for Polymer Electrolyte Fuel Cells and Application for Optimization of Cathode Structure , Applied Surface Science, 254 (2008) 7929-7932. , 2008.01.
91. M. Koyama, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Development of Porous Structure Simulator for Multi-Scale Simulation of Irregular Porous Catalysts , Applied Surface Science, 254 (2008) 7774-7776. , 2008.01.
92. Y. Morita, T. Onodera, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, T. Shin-yoshi, N. Nishino, A. Suzuki, and A. Miyamoto, Development of a New Molecular Dynamics Method for Tribochemical Reaction and Its Application to Formation Dynamics of MoS2 Tribofilm , Applied Surface Science, 254 (2008) 7618-7621. , 2008.01.
93. H. Malani, S. Hayashi, H. Zhong, R. Sahnoun, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Theoretical Investigation of Ethylene/1-Butene Copolymerization Process Using Constrained Geometry Catalyst (CpSiH2NH)-Ti-Cl2 , Applied Surface Science, 254 (2008) 7608-7611. , 2008.01.
94. A. Chutia, Z. Zhu, R. Sahnoun, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Influence of Organic Functional Groups on the Electrical Properties of Carbon Black - A Theoretical Study , Japanese Journal of Applied Physics, 47 (2008) 3147-3151. , 2008.01.
95. H. Tsuboi, K. Ogiya, C. Arunabhiram, Z. Zhu, C. Lv, A. Suzuki, S. Riadh, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics , Japanese Journal of Applied Physics, 47 (2008) 3134-3137. , 2008.01.
96. Y. Morita, T. Shibata, T. Onodera, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Effect of Surface Termination on Super-low Friction of Diamond Film: A Theoretical Study , Japanese Journal of Applied Physics, 47 (2008) 3032-3035. , 2008.01.
97. K. Ogiya, C. Lv, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio1, and A. Miyamoto, Development of the Multi-Scale Simulator for the Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation , Japanese Journal of Applied Physics, 47 (2008) 3010-3014. , 2008.01.
98. Z. Zhu, A. Chutia, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO , Japanese Journal of Applied Physics, 47 (2008) 2999-3006. , 2008.01.
99. T. Onodera, Y. Morita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, T. Shin-yoshi, N. Nishino, A. Suzuki, and Akira Miyamoto, A Theoretical Investigation on the Dynamic Behavior of the Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase , Tribology Online, 3 (2008) 80-85. , 2008.01.
100. H. Onuma, H. Tanno, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Defect Levels in BaMgAl10O17 and SrMgAl10O17: Theoretical and Experimental Approaches, Proceedings of The 14th International Display Workshops, 2143-2146., 2007.01.
101. Hiromitsu Takaba, Hiroshi Setogawa, Hiromi Kikuchi, Yukie Hayashi, Kei Ogiya, Hiroaki Onuma, Chen Lv, Sahnoun Riadh, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda and Akira Miyamoto, Development of Monta Program for Material and Process Design in Organic Electroluminescence and Plasma Display Panel, Proceedings of The 14th International Display Workshops, 1101-1104., 2007.01.
102. Momoji Kubo, Kazumi Serizawa, Hiromi Kikuchi, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda and Akira Miyamoto, Effect of Surface Contamination on Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics Simulation Method, Proceedings of The 14th International Display Workshops, 787-790., 2007.01.
103. A. Endou, K. Serizawa, K. Ogiya, H. Onuma, T. Onodera, C. Lv, H. Kikuchi, A. Suzuki, H. Tsuboi, M. Koyama, N. Hatakeyama, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Development of Large-Scale Quantum Chemical Molecular Dynamics Simulator and Its Application to PDP Materials, Proceedings of The 14th International Display Workshops, 177-180., 2007.01.
104. Z. Zhu, K. Serizawa, A. Chutia, H. Kikuchi, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Development of an Electrical Conductivity Simulator for Metal Oxides Based on Tight-Binding Quantum Chemistry Theory, Proceedings of The 14th International Display Workshops, 173-176., 2007.01.
105. H. Tsuboi, K. Serizawa, H. Kikuchi, R. Sahnoun, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Development of Electron Emission Simulator for Protecting Layer’s Surface of Plasma Display Panel, Proceedings of The 14th International Display Workshops, 169-172., 2007.01.
106. H. Onuma, H. Tanno, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Temperature Dependency of Host Emission from BaMgAl10O17 and Its Relationship with Geometrical Structure, Proceedings of The 14th International Display Workshops, 965-968, 2007.01.
107. A. R. Shaikh, E. Broclawik, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, and A. Miyamoto, Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 enzyme: DFT modeling , Journal of Molecular Modeling, 13 (2007) 851-860 , 2007.01.
108. A. Miyamoto, H. Kikuchi, H. Onuma, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study , The Journal of the Society for Information Display, 15 (2007) 307-313. , 2007.01.
109. M. Ismael, C. A. Del Carpio, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik and A. Miyamoto, A DFT Study of the Heme Role in the N-Demethylation of Theophylline Mediated by Compound I of Cytochrome P450 , Materials Transactions, 48 (2007) 730-734. , 2007.01.
110. Q. Pei, C. A. Del Carpio, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik, K. Nishijima, T. Terasaki and A. Miyamoto, Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter , Materials Transactions, 48 (2007) 735-739. , 2007.01.
111. A. R. Shaikh, C. A. Del Carpio, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, E. Broclawik and A. Miyamoto, 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 (2007) 740-744. , 2007.01.
112. H. Tsuboi, H. Setogawa, C. Arunabhiram, Z. Zhu, C. Lv, R. Miura, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio and A. Miyamoto, Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration , Japanese Journal of Applied Physics, 46 (2007) 2609-2614 , 2007.01.
113. C. Lv, A. Govindasamy, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio and A. Miyamoto, A Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides , Japanese Journal of Applied Physics, 46 (2007) 2603-2608 , 2007.01.
114. Z. Zhu, A. Chutia, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, P. Selvam and A. Miyamoto, Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods , Japanese Journal of Applied Physics, 46 (2007) 1853-1858 , 2007.01.
115. A. Chutia, Z. Zhu, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, P. Selvam and A. Miyamoto, Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials , Japanese Journal of Applied Physics, 46 (2007) 2650-2654 , 2007.01.
116. H. Onuma, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, P. Selvam and A. Miyamoto, Large-Scale Electronic Structure Calculation of Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare Earth Elements , Japanese Journal of Applied Physics, 46 (2007) 2534-2541. , 2007.01.
117. A. Endou, H. Onuma, S. Jung, R. Ishimoto, H. Tsuboi, M. Koyama, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto, Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4f Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method , Japanese Journal of Applied Physics, 46 (2007) 2505-2509. , 2007.01.
118. A. Govindasamy, C. Lv, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto, Theoretical Investigation of the Photo-physical Properties of Black Dye Sensitizer [(H3-tctpy)M(NCS)3]- (M= Fe, Ru, Os) in Dye Sensitized Solar Cells , Japanese Journal of Applied Physics, 46 (2007) 2655-2660. , 2007.01.
119. A. Miyamoto, Y. Kobayashi, M. Elanany, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, P. Selvam, Novel Computational Chemistry Approaches for Studying Physico-Chemical Properties of Zeolite Materials , Microporous and Mesoporous Materials, 101 (2007) 324-333. , 2007.01.
120. M. Koyama, H. Tsuboi, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio and A. Miyamoto, Combinatorial Computational Chemistry Approach for Materials Design: Applications in deNOx Catalysis, Fischer-Tropsh Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery , Combinatorial Chemistry & High Throughput Screening, 10 (2007) 99-110. , 2007.01.
121. M. Koyama, K. Bada, K. Sasaki, H. Tsuboi, A. Endou, M. Kubo, C. A. Del Carpio, E. Broclawik, A. Miyamoto, First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membrane in low humidity condition , The Journal of Physical Chemistry B, 110 (2006) 17872-17877. , 2006.01.
122. M. Koyama, J. Hayakawa, T. Onodera, K. Ito, H. Tsuboi, A. Endou, M. Kubo, C. A. Del Carpio, A. Miyamoto, Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method , The Journal of Physical Chemistry B, 110 (2006) 17507-17511. , 2006.01.
123. S. B. Kraines, M. Koyama, R. Batres, An Emergent Simulation Modeling Approach for Discovery of Knowledge on Phenomena in Chemical Systems , Journal of Chemical Engineering of Japan, 39 (2006) 1010-1027. , 2006.01.
124. Carlos A. Del Carpio, Pei Qiang, Eiichiro Ichiishi, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto, Robotic Path Planning and Protein Complex Modeling Considering Low Frequency Intra-Molecular Loop and Domain Motions, Genome Informatics, 17(2) (2006) 270-279, 2006.01.
125. H. Onuma, H. Tanno, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, A Molecular Dynamics Study on Eu Doped BaMgAl10O17: Influence of Defects, Humidity, and Surface on Geometrical Structure, Proceedings of The 13th International Display Workshops, 2 (2006) 1231-1234, 2006.01.
126. H. Onuma, H. Tanno, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Large-scale Electronic Structure Calculation of Eu Doped BaMgAl10O17: Effects of Defects on Its Luminescence Properties, Proceedings of The 13th International Display Workshops, 1 (2006) 373-376, 2006.01.
127. A. Endou, H. Kikuchi, H. Tsuboi, M. Koyama, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, A Theoretical Analysis of Mid-Gap States of MgO Protecting Layer in PDP, Proceedings of The 13th International Display Workshops, 1 (2006) 341-344, 2006.01.
128. M. Kubo, H. Kikuchi, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, C. A. Del Carpio, H. Kajiyama, T. Shinoda and A. Miyamoto, Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics and Quantum Chemical Molecular Dynamics Methods, Proceedings of The 13th International Display Workshops, 1 (2006) 337-340, 2006.01.
129. Carlos A. Del Carpio M., Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo and Akira Miyamoto, A Flexibility Index for Analysis of Bio-molecular Complexes Stability, Proceedings of 2006 IEEE International Joint Conference on Neural Networks, 2337- 2344, 2006.01.
130. Carlos A. Del Carpio M., Mohamed Ismael, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo and Akira Miyamoto, An Evolving Automaton for RNA Secondary Structure Predicition, Proceedings of 2006 IEEE International Joint Conference on Neural Networks, 2226 - 2233, 2006.01.
131. A. Miyamoto, H. Onuma, H. Kikuchi, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, P. Selvam, and H. Kajiyama, Theoretical Study of PDP Materials, Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf., 121-124, 2006.01.
132. M. Kubo, H. Kikuchi, H. Tsuboi, M. Koyama, A. Endou, C. A. Del Carpio, H. Kajiyama, and A. Miyamoto, Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel, Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf., 371-374, 2006.01.
133. P. Selvam, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto, Computational Chemistry for Industrial Innovation , Reviews in Chemical Engineering, 22 (2006) 377-470. , 2006.01.
134. A. R. Shaikh, M. Ismael, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, E. Broclawik, A. Miyamoto, Three-dimensional quantitative structure activity relationship (3D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-Terminal kinase-3 (JNK3) inhibitors , Bioorganic and Medicinal Chemistry Letters, 16 (2006) 5917-5925. , 2006.01.
135. S. Kraines, R. Batres, B. Kemper, M. Koyama, V. Wolowski, Internet-based collaboration for Integrated Environmental Assessment in Industrial Ecology, Part 2: Semantic searching based on ontologies and agent systems for knowledge discovery , Journal of Industrial Ecology, 10 (2006) 37-60. , 2006.01.
136. M. Koyama, K. Bada, K. Sasaki, H. Tsuboi, A. Endou, M. Kubo, C. A. Del Carpio, E. Broclawik, A. Miyamoto, First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membrane in low humidity condition , The Journal of Physical Chemistry B, 110 (2006) 17872-17877. , 2006.01.
137. K. Kasahara, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, A. Miyamoto, Tight-binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of Oxygen Reduction Reaction Catalyzed by Cobalt-Porphyrin Complex , Electrochemical and Solid-State Letters, 9 (2006) A490-A493. , 2006.01.
138. C. Weber, M. Koyama, S. Kraines, CO2-emissions reduction potential and costs of a decentralized energy system for providing electricity, cooling and heating in an office-building in Tokyo , Energy, 31 (2006) 2705-2725. , 2006.01.
139. Y. Watanabe, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, E. Broclawik, E. Ichiishi, M. Kohno, A. Miyamoto, Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47phox, regulating NADPH oxidase activity , Computational Biology and Chemistry, 30 (2006) 303-312. , 2006.01.
140. E. Broclawik, S. A. Rajjak, Q. Pei, K. Chiba, Y. Sasaki, H. Tsuboi, M. Koyama, M. Kubo, K. Akutsu, M. Hirota, M. Kitada, H. Hirata and A. Miyamoto, On the Fate of Vibrationally Excited States in Liquid Water: Model First Principles Molecular Dynamics Study , Molecular Physics, 104 (2006) 2093-2100. , 2006.01.
141. A. Govindasamy, C. Lv, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik, A. Miyamoto, A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide , Japanese Journal of Applied Physics, 45 (2006) 5782-5785. , 2006.01.
142. C. Jung, R. Ishimoto, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, A. Miyamoto, Interfacial Properties of ZrO2 Supported Precious Metal Catalysts: A Density Functional Study , Applied Catalysis A: General, 45 (2006) 102-109. , 2006.01.
143. R. Ishimoto, C. Jung, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, A. Miyamoto, Periodic Density Functional and Tight-Binding Quantum Chemical Molecular Dynamics Study of Catalytic Properties on γ-Al2O3 Supported Pt Catalyst , Applied Catalysis A: General, 45 (2006) 64-69. , 2006.01.
144. H. Tsuboi, H. Setogawa, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, E. Bloclawik, and A. Miyamoto, Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation , Japanese Journal of Applied Physics, 45 (2006) 3137-3143. , 2006.01.
145. T. Masuda, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik, and A. Miyamoto, Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation Process into Pre-amorphized Silicon Substrate , Japanese Journal of Applied Physics, 45 (2006) 2970-2974. , 2006.01.
146. X. Wang, W. Wang, M. Koyama, M. Kubo, A. Miyamoto, A density functional investigation of charge transfer and structural distortions of cuprous(I) bis-phenanthroline under photo-induced excitation , Journal of Photochemistry and Photobiology A: Chemistry, 179 (2006) 149-155 , 2006.01.
147. X. Wang, C. Lv, M. Koyama, M. Kubo, A. Miyamoto, Investigation of Charge Transfer and Structural Distortions during Photo-inducted Excitation of Cuprous bis-2,9-dimethyl-1, 10-phenanthroline Complex by Density Functional Theory , Journal of Organometallic Chemistry, 691 (2006) 551-556 , 2006.01.
148. C. Jung, H. Tsuboi, M. Koyama, M. Kubo, E. Broclawik, A. Miyamoto, Different support effect of M/ZrO2 and M/CeO2 (M=Pd and Pt) catalysts on CO adsorption: a periodic density functional study , Catalysis Today, 111 (2006) 322-327 , 2006.01.
149. Y. Ito, C. Jung, Y. Luo, M. Koyama, A. Endou, M. Kubo, A. Imamura and A. Miyamoto, Combinatorial Computational Chemistry Approach of Tight-Binding Quantum Chemical Molecular Dynamics Method to the Design of the Automotive Catalysts , Applied Surface Science, 252 (2006) 2598-2602 , 2006.01.
150. M. Elanany, D. P. Vercauteren, M. Koyama, M. Kubo, P. Selvam, E. Broclawik, and A. Miyamoto, H-MOR: density functional investigation for the relative strength of Bronsted acid sites and dynamics simulation of NH3 protonation-deprotonation , Journal of Molecular Catalysis A. Chemical, 243 (2006) 1-7 , 2006.01.
151. A. R. Shaikh, E. Broclawik, M. Ismael, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, A. Miyamoto, Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide , Chemical Physics Letters, 419 (2006) 523-527 , 2006.01.
152. M. Koyama and S. Kraines, A flexible model integration approach for evaluating tradeoffs between CO2 emissions and cost in Solid Oxide Fuel Cell-based building energy systems , International Journal of Energy Research, 29 (2005) 1261-1278 , 2005.01.
153. M. Kubo, H. Kikuchi, H. Tsuboi, M. Koyama, A. Endou, C. A. Del Carpio, H. Kajiyama, and A. Miyamoto, Kinetic Monte Carlo Approach to Design of MgO Protecting Layer in Plasma Display Panel, Proc. 12th Intern. Display Workshops / Asia Display 2005, 427-430, 2005.01.
154. A. Miyamoto, R. Endou, H. Kikuchi, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C. A. Del Carpio, and H. Kajiyama, Integrated Computational Chemistry System for the Material Design of Plasma Display Panel, Proc. 12th Intern. Display Workshops / Asia Display 2005 , 423-426, 2005.01.
155. Carlos A. Del Carpio, Abdul Rajjak Shaikh, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Kazumi Nishijima, and Akira Miyamoto, A Graph Theoretical Approach for Analysis of Protein Flexibility Change at Protein Complex Formation, Genome Informatics, 16 (2005) 148-160, 2005.01.
156. E. Broclawik, S. A. Rajjak, M. Ismael, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, A. Miyamoto, Metabolism of arene substrates on iron site in cytochrome P450: Quantum chemical DFT modeling, Lecture Series on Computer and Computational Sciences, 4 Advances in Computational Methods in Sciences and Engineering 2005, Selected Papers from the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2005), Edited by Theodore Simos and George Maroulis, 4 (2005) 1367-1370., 2005.01.
157. M. Koyama, K. Okushi, H. Tsuboi, M. Kubo, C. A. Del Carpio, E. Broclawik, K. Nishijima, T. Terasaki, A. Miyamoto, Pharmacokinetic Simulator with Three-Dimensional Graphical Models: Sociotechnological Interface of Pharmacokinetics for Medical Personnel, Patients, and Medicinal Chemists, International Congress Series, 1284 (2005) 296-301, 2005.01.
158. S. Kraines, R. Batres, M. Koyama, D. Wallace, and H. Komiyama, Internet-Based Collaboration for Integrated Environmental Assessment in Industrial Ecology , Journal of Industrial Ecology, 9 (2005) 31-50 , 2005.01.
159. M. Elanany, M. Koyama, M. Kubo, E. Broclawik, A. Miyamoto, Periodic density functional investigation of Lewis acid sites in zeolites: Relative strength order as revealed from NH3 adsorption , Applied Surface Science, 246 (2005) 96-101 , 2005.01.
160. C. Lv, X. Wang, H. Tsuboi, M. Koyama, M. Kubo, H. Ookawa, A. Miyamoto, Tight-Binding Quantum Chemical Calculations on the Electronic Structure of Indium Tin Oxide , Japanese Journal of Applied Physics, 44 (2005) 2806-2809 , 2005.01.
161. H. Tsuboi, A. Sagawa, H. Iga, K. Sasata, T. Masuda, M. Koyama, M. Kubo, E. Broclawik, H. Yabuhara and A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process , Japanese Journal of Applied Physics, 44 (2005) 2288-2293 , 2005.01.
162. P. Selvam, H. Tsuboi, M. Koyama, M. Kubo, A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Method: A Novel Approach to the Understanding and Design of New Materials and Catalysts , Catalysis Today, 100 (2005) 11-25 , 2005.01.
163. S. Kraines, M. Koyama, C. Weber, T. Ikaga, T. Chikamoto, D. Wallace, H. Komiyama, A collaborative platform for sustainable building design based on model integration over the Internet , International Journal of Environmental Technology and Management, 5 (2005) 135-161 , 2005.01.
164. C. Jung, M. Koyama, M. Kubo, A. Imamura and A. Miyamoto, Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO2(111)-supported Pt catalyst , Applied Surface Science, 244 (2005) 644-647 , 2005.01.
165. U. Mart, C. Jung, M. Koyama, M. Kubo, and A. Miyamoto, Computational Chemistry Study of Solid and Aqueous Solution Interface , Applied Surface Science, 244 (2005) 640-643 , 2005.01.
166. H. Kurokawa, K. Bada, M. Koyama, M. Kubo, and A. Miyamoto, Development of New Kinetic Monte Carlo Simulator for Hydrogen Diffusion Process in Palladium-Silver Alloys , Applied Surface Science, 244 (2005) 636-639 , 2005.01.
167. R. Raharintsalama, H. Munakata, M. Koyama, M. Kubo, and A. Miyamoto, Density Functional Theory Studies on Decomposition of Ethyl-Palladium Complexes: An Important Role of Cationic Species , Applied Surface Science, 244 (2005) 631-635 , 2005.01.
168. M. Koyama, M. Kubo, A. Miyamoto, Large-Scale Calculation of Solid Oxide Fuel Cell Cermet Anode by Tight-binding Quantum Chemical Method , Applied Surface Science, 244 (2005) 598-602 , 2005.01.
169. C. Lv, X. Wang, G. Agalya, M. Koyama, M. Kubo, and A. Miyamoto, Photocatalytic Reaction Dynamics of Acetone on TiO2: Tight-Binding Quantum Chemical Molecular Dynamics Study , Applied Surface Science, 244 (2005) 541-545 , 2005.01.
170. G. Agalya, C. Lv, X. Wang, M. Koyama, M. Kubo, and A. Miyamoto, Theoretical Study on the Electronic and Molecular Properties of Ground and Excited States of Ethylenedioxythiophene Styrenesulphonic Acid , Applied Surface Science, 244 (2005) 195-198 , 2005.01.
171. A. Rajendran, Y. Takahashi, M. Koyama, M. Kubo, and A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Mechano-Chemical Reactions during Chemical Mechanical Polishing Process of SiO2 Surface by CeO2 Particle , Applied Surface Science, 244 (2005) 34-38 , 2005.01.
172. T. Masuda, K. Sasata, M. Elanany, M. Koyama, M. Kubo, and A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Boron Diffusion in Crystalline Silicon , Applied Surface Science, 244 (2005) 30-33 , 2005.01.
173. X. Wang, C. Lv, M. Koyama, M. Kubo, A. Miyamoto, A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory , Journal of Organometallic Chemistry, 690 (2005) 187-192 , 2005.01.
174. Y. Fukushima, M. Shimada, S. Kraines, M. Hirao, M. Koyama, Scenarios of solid oxide fuel cell introduction into society , Journal of Power Sources, 131 (2004) 327-339 , 2004.01.
175. M. Koyama, S. Kraines, K. Tanaka, D. Wallace, K. Yamada, H. Komiyama, Integrated Model Framework for the Evaluation of an SOFC/GT System as a Centralized Power Source , International Journal of Energy Research, 28 (2004) 13-30 , 2004.01.
176. A. Miyamoto, M. Koyama, M. Kubo, Development of Computational Chemistry Programs for Catalyst Design and Their Applications to the Large-Scale Catalyst Systems , Transactions of the Materials Research Society of Japan, 29 (2004) 23-28 , 2004.01.
177. Y. Luo, P. Selvam, M. Koyama, M. Kubo, A. Miyamoto, Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes , Chemistry Letters, 33 (2004) 780-785 , 2004.01.
178. M. Elanany, M. Koyama, M. Kubo, P. Selvam, A. Miyamoto, Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves , Microporous and Mesoporous Materials, 71 (2004) 51-56 , 2004.01.
179. M. Elanany, K. Sasata, P. Selvam, M. Koyama, M. Kubo, A. Miyamoto, Dynamics of water and methanol in H-mordenite, Recent Advances in the Science and Technology of Zeolites and Related Materials, Pts A-C, Studies in Surface Science and Catalysis, 154 (2004) pp. 2143-2150., 2004.01.
180. H. Xia, M. Koyama, G. Leyland, S. Kraines, A Modularized Framework for Solving an Economic-Environmental Power Generation Mix Problem , International Journal of Energy Research, 28 (2004) 769-784 , 2004.01.
181. Y. Luo, P. Selvam, M. Koyama, M. Kubo, A. Miyamoto, Ligand effect on the periodic properties of trivalent organolanthanide complexes: a density functional study , Inorganic Chemistry Communications, 7 (2004) 566-568 , 2004.01.
182. T. Ota, M. Koyama, C. Wen, K. Yamada, H. Takahashi, Object-based modeling of SOFC system:dynamic behavior of micro tubular SOFC , Journal of Power Sources, 118 (2003) 430-439 , 2003.01.
183. Y. Tamura, M. Koyama, S. B. Kraines, Failure Prediction and Prevention by Knowledge Management in Solid Oxide Fuel Cell Design , Solid Oxide Fuel Cells VIII, S. C. Shingal and M. Dokiya, Editors, PV 2003-7. 1501, The Electrochemical Society Proceedings Series, Pennington, NJ, (2003), p. 1501, 2003.01.
184. M. Koyama, S. B. Kraines, Y. Tamura, Y. Fukushima, Collaboration Platform for Research and Development of Solid Oxide Fuel Cells, Solid Oxide Fuel Cells VIII, S. C. Shingal and M. Dokiya, Editors, PV 2003-7. 1210, The Electrochemical Society Proceedings Series, Pennington, NJ, (2003), pp. 1210-1221, 2003.01.
185. M. Koyama, C. Wen, T. Masuyama, J. Otomo, H. Fukunaga, K. Yamada, K. Eguchi, H. Takahashi, The Mechanism of Porous Sm0.5Sr0.5CoO3 Used in Solid Oxide Fuel Cells , Journal of the Electrochemical Society, 148 (2001) A795-A801 , 2001.01.
186. M. Koyama, K. Tanaka, K. Yamada, H. Komiyama, Evaluation of a solid oxide fuel cell and gas turbine combined cycle with different cell component materials, Solid Oxide Fuel Cells VII, H. Yokokawa and S. C. Singhal, Editors, PV 2001-16, p. 234, The Electrochemical Society Proceedings Series, Pennington, NJ, (2001), p. 234, 2001.01.
187. M. Koyama, C. Wen, J. Otomo, K. Yamada, K. Eguchi, H. Takahashi, H. Komiyama, Impedance analysis of the anodic reaction mechanism using YSZ and BaCe0.8Gd0.2O3 as the electrolytes , Proceedings of the fourth European SOFC Forum, A. J. McEvoy ed., Lucerne (CH), July 2000, Vol. 1, p295-304, Vol. 1, pp. 295-314, 2000.01.
188. H. Fukunaga, M. Koyama, N. Takahashi, C. Wen, and K. Yamada, Reaction Model of Dense Sm0.5Sr0.5CoO3 as SOFC Cathode , Solid State Ionics, 132 (2000) 279-285 , 2000.01.