久保研究室

ポスト「京」萌芽的課題「基礎科学の挑戦」

東北大学久保研究室(マルチフィジックス・マルチスケールシミュレーション)では研究室見学、相談を随時受け付けています。

論文リスト
2017年
371.
Structure and Function of Transfer Film Formed from PTFE/PEEK Polymer Blend
The Journal of Physical Chemistry C, 121 (2017) 14589-14596.
Tasuku Onodera, Jun Nunoshige, Kenji Kawasaki, Koshi Adachi, Kazue Kurihara, and Momoji Kubo
370.
Deformation and Fracture Processes of a Lamellar Structure in Polyethylene at the Molecular Level by a Coarse-Grained Molecular Dynamics Simulation
Macromolecules, 50 (2017) 3690-3702.
Yuji Higuchi and Momoji Kubo
369.
Diamond-Like Carbon Coating under Oleic Acid Lubrication: Evidence for Graphene Oxide Formation in Superlow Friction
Scientific Reports, 7 (2017) 46394.
Maria Isabel De Barros Bouchet, Jean Michel Martin, Jose Avila, Makoto Kano, Kentaro Yoshida, Takeshi Tsuruda, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo, and Maria C. Asensio
2016年
368.
Effect of Polarity of a Substrate on ZnO Crystal Growth Process by Molecular Dynamics Simulation
Journal of Computer Chemistry, Japan, 15 (2016) 244-245.
Shunsuke Kawagishi, Jingxiang Xu, Yusuke Ootani, Tsuyoshi Nishimatsu, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
367.
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian
Journal of the Physical Society of Japan, 85 (2016) 114714.
Takeshi Nishimatsu, Anna Grünebohm, Umesh V. Waghmare, and Momoji Kubo
366.
Experimental and Quantum Chemical Approaches to Develop Highly Selective Nanocatalysts for CO2-free Power Circulation
The Chemical Record, 16 (2016) 2249-2259.
Miho Yamauchi, Nobuki Ozawa, and Momoji Kubo
365.
Large-Scale Coarse-Grained Molecular Dynamics Simulation Based on MPI Parallel Computing: Mechanical Properties of Polymers in Molecular Scale
High Performance Computing Symposium Series, (2016) 9-14.
Yuji Higuchi and Momoji Kubo
364.
Tribochemical Degradation of Polytetrafluoroethylene Catalyzed by Copper and Aluminum Surfaces
The Journal of Physical Chemistry C, 120 (2016) 10857-10865.
Tasuku Onodera, Takayuki Nakakawaji, Koshi Adachi, Kazue Kurihara, and Momoji Kubo
363.
Superionic Conduction in Co-Vacant P2-NaxCoO2 Created by Hydrogen Reductive Elimination
Chemistry-An Asian Journal, 11 (2016) 1537-1541.
Kenichi Kato, Hidetaka Kasai, Akihiro Hori, Masaki Takata, Hiroshi Tanaka, Susumu Kitagawa, Akira Kobayashi, Nobuki Ozawa, Momoji Kubo, Hidekazu Arikawa, Tatsuya Takeguchi, Masaaki Sadakiyo, and Miho Yamauchi
362.
Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations
ACS Applied Materials & Interfaces, 8 (2016) 11830-11841.
Kentaro Kawaguchi, Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
361.
Coarse-Grained Molecular Dynamics Simulation of Void Growth Process in the Block Structure of Semicrystalline Polymers
Modelling and Simulation in Materials Science and Engineering, 24 (2016) 055006.
Yuji Higuchi and Momoji Kubo
360.
Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Elucidation of Chemical Reaction Dynamics in SiC Etching with SF6/O2 Plasma
Physical Chemistry Chemical Physics, 18 (2016) 7808-7819.
Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
359.
Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations
The Journal of Physical Chemistry C, 120 (2016) 2615-2627.
Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
2015年
358.
Development and Application of a Double-Network Gel Modeling Method for Fracture Processes Using a Coarse-Grained Molecular Dynamics Simulation
Journal of Computer Chemistry, Japan, 14 (2015) 94-95.
Keisuke Saito, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
357.
Multi-Nanoparticle Model Simulations of the Porosity Effect on Sintering Processes in Ni/YSZ and Ni/ScSZ by Molecular Dynamics Method
Journal of Materials Chemistry A, 3 (2015) 21518-21527.
Jingxiang Xu, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo
356.
Different Dynamic Behaviors of the Dissociation and Recombination Reactions in a Model Calculation of Polyethylene by First-Principles Steered Molecular Dynamics Simulation
Chemical Physics, 459 (2015) 96-101.
Yuji Higuchi, Takeshi Ishikawa, Nobuki Ozawa, Laurent Chazeau, Jean-Yves Cavaillè and Momoji Kubo
355.
Density Functional Theory Study of Dopant Effect on Sintering in the Anode of Solid Oxide Fuel Cell
ECS Transactions, 68 (2015) 3187-3193.
Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
354.
Tribocatalytic Reaction of Polytetrafluoroethylene Sliding on an Aluminium Surface
The Journal of Physical Chemistry C, 119 (2015) 15954-15962.
Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, and Momoji Kubo
353.
Atomically-Mixed Fe-Group-Nanoalloys: Catalyst Design for the Selective Electrooxidation of Ethylene Glycol to Oxalic Acid
Physical Chemistry Chemical Physics, 17 (2015) 11359-11366.
Takeshi Matsumoto, Masaaki Sadakiyo, Mei Lee Ooi, Tomokazu Yamamoto, Syo Matsumura, Kenichi Kato, Tatsuya Takeguchi, Nobuki Ozawa, Momoji Kubo, and Miho Yamauchi
352.
Nanoscratching of Multi-Layer Graphene by Molecular Dynamics Simulations
Tribology International, 88 (2015) 85-88.
Qi Zhang, Dongfeng Diao, and Momoji Kubo
351.
The Reason Why Thin-Film Silicon Grows Layer by Layer in Plasma-Enhanced Chemical Vapor Deposition
Scientific Reports, 5 (2015) 9052.
Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
2014年
350.
Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-Like Carbon Films: Quantum Chemical Molecular Dynamics Simulation
Journal of Computer Chemistry, Japan, 13 (2014) 117-118.
Hiroki Murabayashi, Takeshi Tsuruda, Yang Wang, Yoshihiko Kobayashi, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, and Momoji Kubo
349.
Tight-Binding Quantum Chemical Molecular Dynamics Simulations of Mechanisms of SiO2 Etching Processes for CF2 and CF3 Radicals
The Journal of Physical Chemistry C, 118 (2014) 21580-21588.
Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, and Momoji Kubo
348.
Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Low Friction Mechanism of Fluorine-Terminated Diamond-Like Carbon Films
RSC Advances, 4 (2014) 33739-33748.
Shandan Bai, Hiroki Murabayashi, Yoshihiko Kobayashi, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, and Momoji Kubo
347.
Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene)
The Journal of Physical Chemistry C, 118 (2014) 11820-11826.
Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, and Momoji Kubo
346.
Different Behavior of Young’s Modulus and Fracture Strength of CeO2: Density Functional Theory Calculations
The Journal of Chemical Physics, 140 (2014) 121102.
Ryota Sakanoi, Tomomi Shimazaki, Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo
345.
Chemical Reaction Mechanism of Polytetrafluoroethylene on Aluminum Surface under Friction Condition
The Journal of Physical Chemistry C, 118 (2014) 5390-5396.
Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
344.
Density Functional Theory Analysis of Methanation Reaction of CO2 on Ru Nanoparticle Supported on TiO2(101)
Applied Catalysis A, 470 (2014) 405-411.
Satoshi Akamaru, Tomomi Shimazaki, Momoji Kubo, and Takayuki Abe
2013年
343.
Application of Reaction Time Accelerating Molecular Dynamics to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization
Journal of Computer Chemistry, Japan, 12 (2013) 43-51.
Hiromitsu Takaba, Huifeng Zhong, Hideyuki Tsuboi, Momoji Kubo, and Akira Miyamoto
342.
Theoretical Study on the Effect of Three-Dimensional Porous Structure on the Sintering of Nickel Nanoparticles in the Ni/YSZ Anode
ECS Transactions, 57 (2013) 2459-2464.
Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo
341.
Different Crystal Growth Mechanisms of Si(001)-(2x1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations
The Journal of Physical Chemistry C, 117 (2013) 15602-15614.
Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
340.
Transfer Film Formation Mechanism of Polytetrafluoroethylene: A Computational Chemistry Approach
The Journal of Physical Chemistry C, 117 (2013) 10464-10472.
Tasuku Onodera, Minseok Park, Kenichi Souma, Nobuki Ozawa, and Momoji Kubo
339.
Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System
The Journal of Physical Chemistry C, 117 (2013) 9663-9672.
Jingxiang Xu, Ryota Sakanoi, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, and Momoji Kubo
338.
Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations
Japanese Journal of Applied Physics, 52 (2013) 026502.
Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, and Momoji Kubo
2012年
337.
Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation
The Journal of Physical Chemistry C, 116 (2012) 12559-12565.
Shandan Bai, Tasuku Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
336.
Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes
The Journal of Physical Chemistry C, 116 (2012) 12525-12531.
Takuya Kuwahara, Hiroshi Ito, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo
335.
Fate of Methanol Molecule Sandwiched between Hydrogen-Terminated Diamond-Like Carbon Films by Tribochemical Reactions: Tight-Binding Quantum Chemical Molecular Dynamics Study
Faraday Discussions, 156 (2012) 137-146.
Kentaro Hayashi, Seiichiro Sato, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Tomomi Shimazaki, Koshi Adachi, Jean-Michel Martin, and Momoji Kubo
334.
Efficient Density Functional Theory Calculations with Weak Hydrogen Quantum Effect: Electron Density Analysis
Chemical Physics Letters, 525-526 (2012) 134-139.
Tomomi Shimazaki and Momoji Kubo
2011年
333.
Multiscale Simulation of Electro-Chemo-Mechanical Coupling Behavior of PEN Structure under SOFC Operation
ECS Transactions, 35 (2011) 923-933.
Kenjiro Terada, Tatsuya Kawada, Kazuhisa Sato, Fumitada Iguchi, Keiji Yashiro, Koji Amezawa, Momoji Kubo, Hiroo Yugami, Toshiyuki Hashida, Junichiro Mizusaki, Hideki Watanabe, Takashi Sasagawa, and Hiroki Aoyagi
332.
The Reason Why +c ZnO Surface is Less Stable than -c ZnO Surface: First-Principles Calculation
The Journal of Chemical Physics, 135 (2011) 241103.
Seitaro Ito, Tomomi Shimazaki, Momoji Kubo, Hideomi Koinuma, and Masatomo Sumiya
331.
Comparison of Reactivity on Step and Terrace Sites of Pd(332) Surface for the Dissociative Adsorption of Hydrogen: A Quantum Chemical Molecular Dynamics Study
Applied Surface Science, 257 (2011) 10503-10513.
Farouq Ahmed, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
330.
Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-Like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics
The Journal of Physical Chemistry C, 115 (2011) 22981-22986.
Kentaro Hayashi, Kotoe Tezuka, Nobuki Ozawa, Tomomi Shimazaki, Koshi Adachi, and Momoji Kubo
329.
Density Functional Theory Study on Quasi-Three-Dimensional Oxidized Platinum Surface: Phase Transition between α-PtO2-Like and β-PtO2-Like Structures
Theoretical Chemistry Accounts, 130 (2011) 1031-1038.
Tomomi Shimazaki, Toshiya Suzuki, and Momoji Kubo
328.
Modeling of Hydrogen Vacancy for Dissociative Adsorption of H2 on Pd(111) Surface by a Quantum Chemical Molecular Dynamics
Catalysis Today, 164 (2011) 16-22.
Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
327.
Surface Reduction Processes of Cerium Oxide Surfaces by H2 Using Ultra Accelerated Quantum Chemical Molecular Dynamics Study
Catalysis Today, 164 (2011) 9-15.
Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
326.
Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
Japanese Journal of Applied Physics, 50 (2011) 04DP06.
Mari Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
325.
Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
Japanese Journal of Applied Physics, 50 (2011) 04DP05.
Sho Hirose, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
324.
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 (2011) 04DK02.
Itaru Yamashita, Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
323.
Analytical Energy Gradient of Gaussian and Fourier Transform (GFT) Method for Periodic Condensed Systems
Chemical Physics Letters, 503 (2011) 316-321.
Tomomi Shimazaki and Momoji Kubo
2010年
322.
Large-Scale Quantum Chemical Molecular Dynamics Study on CO Oxidation Reaction on Precious Metal Surface
e-journal of Surface Science and Nanotechnology, 8 (2010) 272-274.
Sunho Jung, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
321.
Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
Tribology Online, 5 (2010) 173-180.
Tasuku Onodera, Takanori Kuriaki, Shandan Bai, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
320.
Study of Reduction Processes over Cerium Oxide Surfaces with Atomic Hydrogen using Ultra Accelerated Quantum Chemical Molecular Dynamics
Applied Surface Science, 257 (2010) 1383-1389.
Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
319.
A Computational Chemistry Study on Friction of h-MoS2. Part II. Frictional Anisotoropy
The Journal of Physical Chemistry B, 114 (2010) 15832-15838.
Tasuku Onodera, Yusuke Morita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Momoji Kubo, Jean-Michel Martin, and Akira Miyamoto
318.
Multi-Scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst
SAE International Journal of Fuels and Lubricants, 2 (2010) 337-345.
Ai Suzuki, Ryo Sato, Katsuyoshi Nakamura, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, and Akira Miyamoto
317.
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 (2010) 498-508.
Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto
316.
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 (2010) 301-309.
Hiroaki Onuma, Itaru Yamashita, Kazumi Serizawa, Hiroaki Tanno, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
315.
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 (2010) 7643-7652.
Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
314.
An Elucidation of the Interaction between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method
Topics in Catalysis, 53 (2010) 700-706.
Sunho Jung, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
313.
Development of Computational Method for Analysis of Carrier Transfer in Light Emitting Polymers
Japanese Journal of Applied Physics, 49 (2010) 04DK13.
Itaru Yamashita, Kazumi Serizawa, Hiroaki Onuma, Ai Suzuki, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, and Akira Miyamoto
312.
Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays
Japanese Journal of Applied Physics, 49 (2010) 04DJ14.
Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Kazuma Suesada, Masaki Kitagaki, Itaru Yamashita, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto
311.
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 (2010) 04DP11.
Tomaru Ogawa, Masayuki Miyano, Yasuhiro Suzuki, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
310.
Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
Japanese Journal of Applied Physics, 49 (2010) 04DP10.
Mari Onodera, Kei Ogiya, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
309.
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 (2010) 034009.
Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
308.
Host Emission from BaMgAl10O17 and SrMgAl10O17 Phosphor: Effects of Temperature and Defect Level
Journal of the Society for Information Display, 18 (2010) 211-222.
Hiroaki Onuma, Hiroaki Tanno, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Ramesh Chandra Deka, Hiroshi Kajiyama, Tsutae Shinoda, and Akira Miyamoto
307.
Applying Ultra Accelerated Quantum Chemical Molecular Dynamics Technique for the Evaluation of Ligand Protein Interactions
Medicinal Chemistry Research, 19 (2010) 1-10.
Kamlesh Kumar Sahu, Mohamed Ismael, Shah Md. Abdur Rauf, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Ramesh Chandra Deka, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto
306.
Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study
Journal of Nanoscience and Nanotechnology, 10 (2010) 2495-2502.
Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
305.
Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001)
Journal of Nanoscience and Nanotechnology, 10 (2010) 2434-2443.
Chen Lv, Kei Ogiya, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto

2009年

304.
Classification of Mechanical Failure in SOFC and Strategy for Evaluation of Operational Margin
ECS Transactions, 25 (2009) 467-472.
Tatsuya Kawada, Satoshi Watanabe, Shin-ichi Hashimoto, Tadashi Sakamoto, Atsushi Unemoto, Mao Kurumatani, Kazuhisa Sato, Fumitada Iguchi, Keiji Yashiro, Koji Amezawa, Kenjiro Terada, Momoji Kubo, Hiroo Yugami, Toshiyuki Hashida, and Junichiro Mizusaki
303.
A Computational Chemistry Study on Friction of h-MoS2. Part I: Mechanism of Single Sheet Lubrication
The Journal of Physical Chemistry B, 113 (2009) 16526-16536.
Tasuku Onodera, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Jean-Michel Martin, and Akira Miyamoto
302.
Multi-Scale Theoretical Study of Support Effect on Sintering Dynamics of Pt
Surface Science, 603 (2009) 3049-3056.
Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, and Akira Miyamoto
301.
Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties: A Computational Chemistry Study
Applied Surface Science, 256 (2009) 976-979.
Tasuku Onodera, Takanori Kuriaki, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Clotilde Minfray, Jean-Michel Martin, and Akira Miyamoto

300.

Fundamental Study of Deposition Mechanism of Cold Sprayed Ni-Base Superalloy Particle by Means of Molecular Dynamics Method

Journal of Japan Thermal Spraying Society, 46 (2009) 116-120.

Satoshi Onchi, Kazuhiro Ogawa, and Momoji Kubo

299.

A Graph Theoretical Approach to the Effect of Mutation on the Flexibility of the DNA Binding Domain of p53 Protein

Chemical Papers, 63 (2009) 654-661.

Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

298.

Enhanced Gas-Sensing Behaviour of Ru-Doped SnO2 Surface: A Periodic Density Functional Approach

Journal of Physics and Chemistry of Solids, 70 (2009) 1248-1255.

Zhigang Zhu, Ramesh C. Deka, Arunabhiram Chutia, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

297.

Development and Application of Sintering Dynamics Simulation for Automotive Catalyst

Topics in Catalysis, 52 (2009) 1852-1855.

Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

296.

Dynamics of Hydrogen Spilover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

The Journal of Physical Chemistry C, 113 (2009) 15676-15683.

Farouq Ahmed, Korshed Alam, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

295.

A DFT Study on the Carbamates Formation through the Absorption of CO2 by AMP

International Journal of Greenhouse Gas Control, 3 (2009) 612-616.

Mohamed Ismael, Riadh Sahnoun, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

294.

An Electrical Conductivity Prediction Simulator Based on TB-QCMD and KMC. System Development and Applications

Journal of Molecular Structure Theochem, 903 (2009) 11-22.

Hideyuki Tsuboi, Arunabhiram Chutia, Chen Lv, Zhigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto

293.

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2 - Constrained Geometry Catalyst

Topics in Catalysis, 52 (2009) 724-730.

Hema Malani, Shigekazu Hayashi, Suzuki Ai, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

292.

Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells

Japanese Journal of Applied Physics, 48 (2009) 04C166.

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto

291.

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.

Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Masaki Kitagaki, Itaru Yamashita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto

290.

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.

Akira Endou, Hiroaki Onuma, Hiromi Kikuchi, Itaru Yamashita, Kazumi Serizawa, Kenji Inaba, Ryo Sato, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto

289.

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.

Hideyuki Tsuboi, Asami Kato, Hiromi Sato, Fumie Hasekura, Saori Oda, Hiroshi Setogawa, Chie Abe, Arunabhiram Chutia, Chen Lv, Zhigang Zhu, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto

288.

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.

Md. Khorshed Alam, Ahmed Farouq, Katsuyoshi Nakamura, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

287.

Quantum Chemical Studies for Oxidation of Morpholine by Cytochrome P450

Journal of Inorganic Biochemistry, 103 (2009) 20-27.

Abdul Rajjak Shaikh, Riadh Sahnoun, Ewa Broclawik, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

286.

Computational Evaluation of Electrical Conductivity on SiC and the Influence of Crystal Defects

Materials Science Forum, 600-603 (2009) 497-500.

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

285.

Multi-Level Simulation Study of Crystal Growth and Defect Formation Processes in SiC

Materials Science Forum, 600-603 (2009) 131-134.

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

2008年

284.

A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach

Nanotechnology, 3 (2008) 713-716.

Akira Endou, Ayumi Nomura, Yumiko Sasaki, Keiko Chiba, Hokuto Hata, Kotaro Okushi, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Masayoshi Kitada, Hajime Kabashima, and Akira Miyamoto

283.

Challenge toward Microstructure Optimization of Irregular Porous Materials by Three-Dimensional Porous Structure Simulator

Ceramic Engineering and Science Proceedings, 297 (2008) 135-150.

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, and Akira Miyamoto

282.

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.

Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, and Akira Miyamoto

281.

Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction

Tribology Transactions, 51 (2008) 589-601.

Clotilde Minfray, Thierry Le Mogne, Jean-Michel Martin, Tasuku Onodera, Sayaka Nara, Shuko Takahashi, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

280.

Multi-Scale Simulation Approach for Polymer Electrolyte Fuel Cell Cathode Design

ECS Transactions, 16 (2008) 57-66.

Michihisa Koyama, Donghyun Kim, Boyeong Kim, Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto

279.

A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms

Applied Surface Science, 254 (2008) 7976-7979.

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Clotilde Minfray, Jean-Michel Martin, and Akira Miyamoto

278.

Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction

Applied Surface Science, 254 (2008) 7955-7958.

Hiromitsu Takaba, Shigekazu Hayashi, Huifeng Zhong, Hema Malani, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

277.

Development of Overpotential Simulator for Polymer Electrolyte Fuel Cells and Application for Optimization of Cathode Structure

Applied Surface Science, 254 (2008) 7929-7932.

Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

276.

Development of Porous Structure Simulator for Multi-Scale Simulation of Irregular Porous Catalysts

Applied Surface Science, 254 (2008) 7774-7776.

Michihisa Koyama, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

275.

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.

Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, and Akira Miyamoto

274.

Theoretical Investigation of Ethylene/1-Butene Copolymerization Process Using Constrained Geometry Catalyst (CpSiH2NH)-Ti-Cl2

Applied Surface Science, 254 (2008) 7608-7611.

Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

273.

Quantum Chemical Molecular Investigation of Alkyl Nitrite Photo-Dissociated on Copper Surfaces

Applied Surface Science, 254 (2008) 6991-6999.

Xiaojing Wang, Wei Wang, Peilin Han, Momoji Kubo, and Akira Miyamoto

272.

Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials

The Journal of Computer Chemistry, Japan, 7 (2008) 55-62.

Michihisa Koyama, Kei Ogiya, Tatsuya Hattori, Hiroshi Fukunaga, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

271.

Influence of Organic Functional Groups on the Electrical Properties of Carbon Black - A Theoretical Study

Japanese Journal of Applied Physics, 47 (2008) 3147-3151.

Arunabhiram Chutia, Zhigang Zhu, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

270.

Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

Japanese Journal of Applied Physics, 47 (2008) 3134-3137.

Hideyuki Tsuboi, Kei Ogiya, Arunabhiram Chutia, Zhigang Zhu, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

269.

Effect of Surface Termination on Super-Low Friction of Diamond Film: A Theoretical Study

Japanese Journal of Applied Physics, 47 (2008) 3032-3035.

Yusuke Morita, Toshiaki Shibata, Tasuku Onodera, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

268.

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.

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

267.

Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO

Japanese Journal of Applied Physics, 47 (2008) 2999-3006.

Zhigang Zhu, Arunabhiram Chutia, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

266.

A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

Tribology Online, 3 (2008) 80-85.

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, and Akira Miyamoto

2007年

265.

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.

Abdul Rajjak Shaikh, Ewa Broclawik, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

264.

Influence of Both Si Wafer Surface Conditions and Molecular Collision Speeds for Adsorption Behavior by Molecular Simulation

The Society of Heating, Air-Conditioning, and Sanitary Engineers of Japan Ronbunshu, 129 (2007) 13-19.

Takeshi Takatsuka, Akira Miyamoto, Momoji Kubo, Akira Endou, Michihisa Koyama, and Masazumi Godo

263.

Development of Three-Dimensional Porous Structure Simulator for Optimizing Microstructure of SOFC Anode

ECS Transactions, 7 (2007) 2057-2064.

Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

262.

Investigation of the Photo-Dissociation Reactions for Alkyl Nitrite by Quantum Chemical Molecular Dynamics Program “Colors-Excite”

Journal of Photochemistry and Photobiology A, 187 (2007) 119-126.

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, and Akira Miyamoto

261.

Electronic Structure and Electrical Conductivity of MgO Protecting Layer in Plasma-Display Panels: A Tight-Binding Quantum Chemical Study

Journal of the Society for the Information Display, 15 (2007) 307-313.

Akira Miyamoto, Hiromi Kikuchi, Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Carlos A. Del Carpio

260.

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.

Mohamed Ismael, Carlos A. Del Carpio, Abdul Rajjak Shaikh, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

259.

Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter

Materials Transactions, 48 (2007) 735-739.

Qiang Pei, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyma, Akira Endou, Momoji Kubo, Ewa Broclawik, Kazumi Nishijima, Tetsuya Terasaki, and Akira Miyamoto

258.

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.

Abdul Rajjak Shaikh, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyma, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

257.

Development of a Thermal Conductivity Prediction Simulator Based on the Effects of Electron Conduction and Lattice Vibration

Japanese Journal of Applied Physics, 46 (2007) 2609-2614.

Hideyuki Tsuboi, Hiroshi Setogawa, Chutia Arunabhiram, Zhigang Zhu, Chen Lv, Ryuji Miura, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

256.

Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides

Japanese Journal of Applied Physics, 46 (2007) 2603-2608.

Chen Lv, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

255.

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

Japanese Journal of Applied Physics, 46 (2007) 1853-1858.

Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, and Akira Miyamoto

254.

Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials

Japanese Journal of Applied Physics, 46 (2007) 2650-2654.

Arunabhiram Chutia, Zhigang Zhu, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, and Akira Miyamoto

253.

Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements

Japanese Journal of Applied Physics, 46 (2007) 2534-2541.

Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, and Akira Miyamoto

252.

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.

Akira Endou, Hiroaki Onuma, Sun-ho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

251.

Theoretical Investigation of the Photophysical 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.

Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

250.

Amount of Adsorbed Water onto Surface of Glass for High-Temperature Poly-Silicon TFT in Low Humidity Environment

The Society of Heating, Air-Conditioning, and Sanitary Engineers of Japan Ronbunshu, 121 (2007) 25-31.

Takeshi Takatsuka, Shigeo Nagasaka, Akira Miyamoto, Momoji Kubo, Akira Endou, Michihisa Koyama, Masazumi Gohdo, and Kunio Miura

249.

Investigation of the Dissociative Adsorption for Cyclopropane on the Copper Surface by Density Functional Theory and Quantum Chemical Molecular Dynamics Method

Surface Science, 601 (2007) 679-685.

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, and Akira Miyamoto

248.

Novel Computational Chemistry Approaches for Studying Physico-Chemical Properties of Zeolite Materials

Microporous and Mesoporous Materials, 101 (2007) 324-333.

Akira Miyamoto, Yasunori Kobayashi, Mohamed Elanany, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Parasuraman Selvam

247.

Combinatorial Computational Chemistry Approach for Materials Design: Applications in deNOx Catalysis, Fischer-Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery

Combinatorial Chemistry & High Throughput Screening, 10 (2007) 99-110.

Michihisa Koyama, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

2006年

246.

Combinatorial Computational Chemistry: First Principles Quantum Methods as a Tool for Industrial Innovations

Studies in Surface Science and Catalysis, 159 (2006) 9-16.

Ewa Broclawik, Agalya Govindasamy, Changho Jung, Chen Lv, Rado Raharintsalama, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

245.

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 & Medicinal Chemistry Letters, 16 (2006) 5917-5925.

Abdul Rajjak Shaikh, Mohamed Ismael, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

244.

Computational Chemistry for Industrial Innovation

Reviews in Chemical Engineering, 22 (2006) 377-470.

Parasuraman Selvam, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

243.

First-Principles Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-Based Membranes in Low Humidity Conditions

The Journal of Physical Chemistry B, 110 (2006) 17872-17877.

Michihisa Koyama, Kazunori Bada, Kenji Sasaki, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, and Akira Miyamoto

242.

Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of ORR Catalyzed by Cobalt-Porphyrin Complex

Electrochemical and Solid-State Letters, 9 (2006) A490-A493.

Kota Kasahara, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

241.

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.

Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

240.

Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method

The Journal of Physical Chemistry B, 110 (2006) 17507-17511.

Michihisa Koyama, Jun Hayakawa, Tasuku Onodera, Kosuke Ito, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

239.

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.

Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, Eiichiro Ichiishi, Masahiro Kohno, and Akira Miyamoto

238.

Model First Principles Molecular Dynamics Study on the Fate of Vibrationally Excited States in Liquid Water

Molecular Physics, 104 (2006) 2093-2100.

Ewa Broclawik, Abdul Rajjk Shaikh, Qiang Pei, Keiko Chiba, Yumiko Sasaki, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Kazuyoshi Akutsu, Masahiro Hirota, Masayoshi Kitada, Hajime Hirata, and Akira Miyamoto

237.

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, 179 (2006) 149-155.

Xiaojing Wang, Wei Wang, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

236.

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-phenylarcylamide

Chemical Physics Letters, 419 (2006) 523-527.

Abdul Rajjak Shaikh, Ewa Broclawik, Mohamed Ismael, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

235.

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.

Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

234.

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, 243 (2006) 1-7.

Mohamed Elanany, Daniel P. Vercauteren, Michihisa Koyama, Momoji Kubo, Parasuraman Selvam, Ewa Broclawik, and Akira Miyamoto

233.

Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate

Japanese Journal of Applied Physics, 45 (2006) 2970-2974.

Tsuyoshi Masuda, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

232.

Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation

Japanese Journal of Applied Physics, 45 (2006) 3137-3143.

Hideyuki Tsuboi, Hiroshi Setogawa, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, and Akira Miyamoto

231.

Interfacial Properties of ZrO2 Supported Precious Metal Catalysts: A Density Functional Study

Applied Catalysis A, 305 (2006) 102-109.

Changho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

230.

Periodic Density Functional and Tight-Binding Quantum Chemical Molecular Dynamics Study of Catalytic Properties on γ-Al2O3 Supported Pt Catalysts

Applied Catalysis A, 305 (2006) 64-69.

Ryota Ishimoto, Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

229.

Molecular Dynamics Study on the Activation Mechanism of p47phox in the Auto-Inhibited Form

The Journal of Computer Chemistry, Japan, 5 (2006) 81-92.

Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, Eiichiro Ichiishi, Masahiro Kohno, and Akira Miyamoto

228.

The Acidic Properties of H-MeAlPO-5 (Me=Si, Ti, or Zr): A Periodic Density Functional Study

Journal of Molecular Catalysis A, 248 (2006) 181-184.

Mohamed Elanany, Daniel P. Vercauteren, Momoji Kubo, and Akira Miyamoto

227.

Investigation of Charge Transfer and Structural Distortions during Photo-Induced Excitation of Cuprous Bis-2,9-Dimethyl-1,10-Phenanthroline Complex by Density Functional Theory

Journal of Organometallic Chemistry, 691 (2006) 551-556.

Xiaojing Wang, Chen Lv, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

226.

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.

Yuki Ito, Changho Jung, Yi Luo, Michihisa Koyama, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto

2005年

225.

A Graph Theoretical Approach for Analysis of Protein Flexibility Change at Protein Complex Formation

Genome Informatics, 16 (2005) 148-160.

Carlos A. Del Carpio, Abdul Rajjak Shaikh, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Kazumi Nishijima, and Akira Miyamoto

224.

Metabolism of Arene Substrates on Iron Site in Cytochrome P450: Quantum Chemical DFT Modeling

Lecture Series on Computer and Computational Sciences, 4 (2005) 1367-1370.

Ewa Broclawik, Abdul Rajjak Shaikh, Mohamed Ismael, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

223.

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.

Michihisa Koyama, Kotaro Okushi, Hideyuki Tsuboi, Momoji Kubo, Calos A. Del Carpio, Ewa Broclawik, Kazumi Nishijima, Tetsuya Terasaki, and Akira Miyamoto

222.

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.

Parasuraman Selvam, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

221.

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.

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

220.

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Japanese Journal of Applied Physics, 44 (2005) 2806-2809.

Chen Lv, Xiaojing Wang, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Hideki Ohkawa, and Akira Miyamoto

219.

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.

Hideyuki Tsuboi, Ai Sagawa, Hideki Iga, Katsumi Sasata, Tsuyoshi Masuda, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, Hidehiko Yabuhara, and Akira Miyamoto

218.

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.

Changho Jung, Michihisa Koyama, Momoji Kubo, Akira Imamura, and Akira Miyamoto

217.

Computational Chemistry Study of Solid and Aqueous Solution Interface

Applied Surface Science, 244 (2005) 640-643.

Ugur Mart, Changho Jung, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

216.

Development of New Kinetic Monte Carlo Simulator for Hydrogen Diffusion Process in Palladium-Silver Alloys

Applied Surface Science, 244 (2005) 636-639.

Hitoshi Kurokawa, Kazunori Bada, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

215.

Density Functional Theory Studies on Decomposition of Ethyl-Palladium Complexes: An Important Role of Cationic Species

Applied Surface Science, 244 (2005) 631-635.

Rado Raharintsalama, Hiroaki Munakata, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

214.

Large-Scale Calculations of Solid Oxide Fuel Cell Cermet Anode by Tight-Binding Quantum Chemistry Method

Applied Surface Science, 244 (2005) 598-602.

Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

213.

Photocatalytic Oxidation Dynamics of Acetone on TiO2: Tight-Binding Quantum Chemical Molecular Dynamics Study

Applied Surface Science, 244 (2005) 541-545.

Chen Lv, Xiaojing Wang, Govindasamy Agalya, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

212.

Theoretical Study on the Electronic and Molecular Properties of Ground and Excited States of Ethylenedioxythiophene Styrenesulphonic Acid

Applied Surface Science, 244 (2005) 195-198.

Govindasamy Agalya, Chen Lv, Xiaojing Wang, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

211.

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.

Arivazhagan Rajendran, Yasufumi Takahashi, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

210.

Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Boron Activation Process in Crystalline Silicon

Applied Surface Science, 244 (2005) 30-33.

Tsuyoshi Masuda, Katsumi Sasata, Mohamed Elanany, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

209.

Chemical Reaction Dynamics of PeCB and TCDD Decomposition: A Tight-Binding Quantum Chemical Molecular Dynamics Study with First-Principles Parameterization

International Journal of Quantum Chemistry, 102 (2005) 318-327.

Ai Suzuki, Parasuraman Selvam, Tomonori Kusagaya, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

208.

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.

Xiaojing Wang, Chen Lv, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

2004年

207.

Dynamics of Water and Methanol in H-Mordenite

Studies in Surface Science and Catalysis, 154 (2004) 2143-2150.

Mohamed Elanany, Katsumi Sasata, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

206.

An Accelerated Quantum Molecular Dynamics Study of NH3 Interaction with the Bronsted Acid in Periodic Zeolite Models

Studies in Surface Science and Catalysis, 154 (2004) 1763-1768.

Mohamed Elanany, Parasuraman Selvam, Akira Endou, Momoji Kubo, and Akira Miyamoto

205.

Development of Computational Chemistry Programs for Catalyst Design and Their Application to the Large-Scale Catalyst Systems

Transactions of the Materials Research Society of Japan, 29 (2004) 23-28.

Akira Miyamoto, Michihisa Koyama, and Momoji Kubo

204.

Computational Chemistry Study on Palladium Hydrido-Complexes and on Their Roles in Reactions Catalyzed by Palladium Complexes

Transactions of the Materials Research Society of Japan, 29 (2004) 3751-3754.

Rado Raharintsalama, Hiroaki Munakata, Akira Endou, Momoji Kubo, and Akira Miyamoto

203.

Tight-Binding Quantum Chemical Molecular Dynamics Study of CO Adsorption on Pt(111) Surface

Transactions of the Materials Research Society of Japan, 29 (2004) 3747-3750.

Changho Jung, Yuki Ito, Haruhiko Shibayama, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto

202.

Tight-Binding Quantum Chemical Study of Oxygen Adsorption and Dissociation on Strontium-Doped Lanthanum Manganites

Transactions of the Materials Research Society of Japan, 29 (2004) 3743-3746.

Yuki Ito, Takashi Okazaki, Akira Endou, Momoji Kubo, Akira Imamura, Yoshihiko Yamamura, and Akira Miyamoto

201.

Chemical Reaction Dynamics of Dioxin Decomposition by Tight-Binding Quantum Chemical Molecular Dynamics Method

Transactions of the Materials Research Society of Japan, 29 (2004) 3739-3742.

Ai Suzuki, Tomonori Kusagaya, Akira Endou, Seiichi Takami, Momoji Kubo, Manogaran Sadasivam, Akira Imamura, and Akira Miyamoto

200.

Tight-Binding Quantum Chemical Molecular Dynamics Study of the Propylene Polymerization by Ziegler-Natta Catalyst

Transactions of the Materials Research Society of Japan, 29 (2004) 3735-3738.

Huifeng Zhong, Xiaojing Wang, Masaki Fushimi, Akira Endou, Momoji Kubo, Parasuraman Selvam, Akira Imamura, and Akira Miyamoto

199.

Effect of Metal Oxide Supports on Catalytic Performance of Supported Ultrafine Metal Catalysts: Density Functional and Tight-Binding Quantum Chemical Study

Transactions of the Materials Research Society of Japan, 29 (2004) 3731-3734.

Haruhiko Shibayama, Changho Jung, Tomonori Kusagaya, Ryuji Miura, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto

198.

Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Low Energy Boron Implantation Process into Silicon Surface

Transactions of the Materials Research Society of Japan, 29 (2004) 691-694.

Katsumi Sasata, Naoyuki Isoda, Akira Endou, Momoji Kubo, Akira Imamura, Hidehiko Yabuhara, Masaaki Kanoh, and Akira Miyamoto

197.

Ligand Effect on the Periodic Properties of Trivalent Organolanthanide Complexes: A Density Functional Study

Inorganic Chemistry Communications, 7 (2004) 566-568.

Yi Luo, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

196.

Electronic Structure of the Electrode/Electrolyte Interface: Large-Scale Tight-Binding Quantum Chemical Simulation

Solid State Ionics, 175 (2004) 847-850.

Yusuke Makino, Tomonori Kusagaya, Ken Suzuki, Akira Endou, Momoji Kubo, Parasuraman Selvam, Hirokuni Ota, Fumihiro Yonezawa, Nobuyuki Yamazaki, and Akira Miyamoto

195.

Theoretical Investigation of the Photocatalysis Processes for Several Chlorinous Organic Compounds on the Anatase TiO2 Surface Using an Accelerated Quantum Chemical Molecular Dynamics Method

Transactions of the Materials Research Society of Japan, 29 (2004) 2705-2708.

Chen Lv, Xiaojing Wang, Tomonori Kusagaya, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto

194.

Adsorption of Water Vapor on the AlPO4-Based Catalysts and Reaction Mechanism for CFCs Decomposition

Applied Catalysis A, 271 (2004) 55-60.

Yusaku Takita, Jun-Ichi Moriyama, Yusuke Yoshinaga, Hiroyasu Nishiguchi, Tatsumi Ishihara, Sachio Yasuda, Yusuke Ueda, Momoji Kubo, and Akira Miyamoto

193.

A Theoretical Study on the Cyclopropane Adsorption onto the Copper Surfaces by Density Functional Theory and Quantum Chemical Molecular Dynamics Methods

Journal of Molecular Catalysis A, 220 (2004) 189-198.

Xiaojing Wang, Parasuraman Selvam, Chen Lv, Momoji Kubo, and Akira Miyamoto

192.

Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes

Chemistry Letters, 33 (2004) 780-785.

Yi Luo, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

191.

Periodic Density Functional Investigation of Bronsted Acidity in Isomorphously Substituted Chabazite and AlPO-34 Molecular Sieves

Microporous and Mesoporous Materials, 71 (2004) 51-56.

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Parasuraman Selvam, and Akira Miyamoto

190.

Design of New Catalysts for Ecological High-Quality Transportation Fuels by Combinatorial Computational Chemistry and Tight-Binding Quantum Chemical Molecular Dynamics Approaches

Catalysis Today, 89 (2004) 479-493.

Momoji Kubo, Tsuguo Kubota, Changho Jung, Minako Ando, Satoshi Sakahara, Kenji Yajima, Kotaro Seki, Rodion Belosludov, Akira Endou, Seiichi Takami, and Akira Miyamoto

189.

Computational Techniques for Studying the Structure/Acidity Relationship in Zeolites and Zeolite-Type Materials

Transactions of the Materials Research Society of Japan, 29 (2004) 301-304.

Mohamed Elanany, Akira Endou, Momoji Kubo, Parasuraman Selvam, and Akira Miyamoto

188.

Combinatorial Computational Chemistry Approach to the Design of Metal Catalysts for deNOx

Applied Surface Science, 223 (2004) 159-167.

Akira Endou, Changho Jung, Tomonori Kusagaya, Momoji Kubo, Parasuraman Selvam, and Akira Miyamoto

187.

Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry

Applied Surface Science, 223 (2004) 188-195.

Momoji Kubo, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Akira Endou, Seiichi Takami, Akira Imamura, and Akira Miyamoto

186.

Density Functional Theory and Tight-Binding Quantum Chemical Molecular Dynamics Calculations on Ce1-xCuxO2-δ Catalyst and the Adsorption of CH3OH and CH3O on Ce1-xCuxO2-δ

Chemical Physics Letters, 384 (2004) 30-34.

Yi Luo, Yuki Ito, Huifeng Zhong, Akira Endou, Momoji Kubo, Sadasivam Manogaran, Akira Imamura, and Akira Miyamoto

2003年

185.

Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

Journal of the American Chemical Society, 125 (2003) 16210-16212.

Yi Luo, Parasuraman Selvam, Akira Endou, Momoji Kubo, and Akira Miyamoto

184.

Quantum-Chemical Study on the Supported Precious Metal Catalyst

Catalysis Today, 87 (2003) 43-50.

Changho Jung, Yuki Ito, Akira Endou, Momoji Kubo, Akira Imamura, Parasuraman Selvam, and Akira Miyamoto

183.

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

MRS Symposium Proceedings, 748 (2003) 211-216.

Yoshinori Konishi, Michio Ohsawa, Yoshiyuki Yonezawa, Yoshiya Tanimura, Toyohiro Chikyow, Toshiyuki Wakisaka, Hideomi Koinuma, Akira Miyamoto, Momoji Kubo, and Katsumi Sasata

182.

Materials Design of Perovskite-Based Oxygen Ion Conductor by Molecular Dynamics Method

Solid State Ionics, 160 (2003) 93-101.

Yoshihiko Yamamura, Chikashi Ihara, Shinji Kawasaki, Hiroaki Sakai, Ken Suzuki, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

181.

Ab Initio Calculation of F Atom Desorption in Tungsten Chemical Vapor Deposition Process Using WF6 and H2

Japanese Journal of Applied Physics, 42 (2003) 5751-5752.

Kazuhito Nishitani, Shigeyuki Takagi, Masaaki Kanoh, Toshiyuki Yokosuka, Katsumi Sasata, Tomonori Kusagaya, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

180.

Theoretical Investigation of Mixed-Ligand Lanthanocene Complexes, (η5-C5H5)2LnX・OC4H8 (Ln=La, Gd, Lu; X=F, Cl, Br, I)

Inorganic Chemistry Communications, 6 (2003) 1243-1245.

Yi Luo, Parasuraman Selvam, Yuki Ito, Momoji Kubo, and Akira Miyamoto

179.

Density Functional Study of Lanthanide Complexes (η5-C5H5)2LnX・OC4H8 (Ln=La-Lu; X= F, Cl, Br, and I)

Journal of Organometallic Chemistry, 679 (2003) 84-92.

Yi Luo, Parasuraman Selvam, Yuki Ito, Akira Endou, Momoji Kubo, and Akira Miyamoto

178.

A Study on the Excitations of Ligand-to-Metal Charge Transfer in Complexes Cp2MCl2(Cp=π-C5H5, M=Ti, Zr, Hf) by Density Functional Theory

Journal of Organometallic Chemistry, 678 (2003) 156-165.

Xiaojing Wang, Chen Lv, Akira Endou, Momoji Kubo, and Akira Miyamoto

177.

Combinatorial Computational Chemistry Approach to the High-Throughput Screening of Metal Sulfide Catalysts for CO Hydrogenation Process

Energy & Fuels, 17 (2003) 857-861.

Momoji Kubo, Tsuguo Kubota, Changho Jung, Kotaro Seki, Seiichi Takami, Naoto Koizumi, Kohji Omata, Muneyoshi Yamada, and Akira Miyamoto

176.

Development and Application of a Novel Quantum-Chemical Molecular-Dynamics Method for Degradation Dynamics of Organic Lubricants under High Temperatures and Pressures

Tribology Letters, 15 (2003) 155-162.

Hui Zhou, Parasuraman Selvam, Keiji Hirao, Ai Suzuki, Daisuke Kamei, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

175.

Monte Carlo Simulation of Hydrogen Absorption in Palladium and Palladium-Silver Alloys

Catalysis Today, 82 (2003) 233-240.

Hitoshi Kurokawa, Taku Nakayama, Yasunori Kobayashi, Ken Suzuki, Mutsumi Takahashi, Seiichi Takami, Momoji Kubo, Naotsugu Itoh, Parasuraman Selvam, and Akira Miyamoto

174.

Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface

Japanese Journal of Applied Physics, 42 (2003) 1897-1902.

Toshiyuki Yokosuka, Katsumi Sasata, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

173.

A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method

Japanese Journal of Applied Physics, 42 (2003) 1877-1881.

Toshiyuki Yokosuka, Katsumi Sasata, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Yoshiyuki Kitahara, Masaaki Kanoh, and Akira Miyamoto

172.

Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

Japanese Journal of Applied Physics, 42 (2003) 1859-1864.

Katsumi Sasata, Toshiyuki Yokosuka, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Tadashi Shinmura, Masaaki Kanoh, Parasuraman Selvam, and Akira Miyamoto

171.

Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst: A Quantum-Chemical Molecular Dynamics Simulation Study

Organometallics, 22 (2003) 2181-2183.

Yi Luo, Parasuraman Selvam, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

170.

Adsorption of NH3, NO2, and NO on Copper-Aluminate Catalyst: An Ab Initio Density Functional Study

Theoretical Chemistry Accounts, 109 (2003) 190-194.

Xillin Yin, Huanmei Han, Momoji Kubo, and Akira Miyamoto

169.

The Development of Computational Chemistry Approach to Predict the Viscosity of Lubricants

Tribology International, 36 (2003) 455-458.

Kiyoe Konno, Daisuke Kamei, Toshiyuki Yokosuka, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

168.

Computational Chemistry Study on the Dynamics of Lubricant Molecules under Shear Conditions

Tribology International, 36 (2003) 297-303.

Daisuke Kamei, Hui Zhou, Ken Suzuki, Kiyoe Konno, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

167.

A Quantum Molecular Dynamics Simulation Study of the Initial Hydrolysis Step in Sol-Gel Process

The Journal of Physical Chemistry B, 107 (2003) 1518-1524.

Mohamed Elanany, Parasuraman Selvam, Toshiyuki Yokosuka, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

2002年

166.

Development and Application of Nonequilibrium Simulation Program for Ion Diffusion in Battery

Solid State Ionics, 152-153 (2002) 279-284.

Changho Jung, Hideaki Morito, Yasunori Kobayashi, Ken Suzuki, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

165.

Tight-Binding Quantum Chemical Molecular Dynamics Study of Cathode Materials for Lithium Secondary Battery

Solid State Ionics, 152-153 (2002) 273-277.

Ken Suzuki, Yoshinori Kuroiwa, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

164.

Molecular Dynamics Study on Propylene Polymerization over Ziegler-Natta Catalysts

Future Technology for Polyolefin and Olefin Polymerization Catalysis, Technology and Education Publishers, Tokyo, (2002) 384-389.

Masaki Fushimi, Minako Ando, Hitoshi Kurokawa, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

163.

The Adsorption of Nitrogen Oxides and Water on Rare-Earth Ion-Exchanged ZSM-5: A Density Functional Study

Applied Surface Science, 202 (2002) 283-288.

Yi Luo, Xiaohong Wan, Yuki Ito, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

162.

A Theoretical Study on Electronic Structures and Spectroscopic Properties of Cyclopropane in Ground and Excited States

Chemical Physics, 279 (2002) 7-14.

Xiaojing Wang, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

161.

A Density Functional Theory Calculation on Lanthanide Monosulfides

Chemical Physics, 282 (2002) 197-206.

Yi Luo, Xiaohong Wan, Yuki Ito, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

160.

Monte Carlo Simulation of Pyridine Base Adsorption on Heulandite(010)

Applied Surface Science, 188 (2002) 377-380.

Yasuto Yokoi, Gulnihal Yelken, Yasunori Oumi, Yasunori Kobayashi, Momoji Kubo, Akira Miyamoto, and Masaharu Komiyama

159.

Theoretical Investigation on Functionalization of Alkanes by a Rhodium Complex Catalyst

Organometallics, 21 (2002) 3703-3708.

Xiaohong Wan, Xiaojing Wang, Yi Luo, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

158.

Computational Chemical Study on Separation of Benzene and Cyclohexane by a NaY Zeolite Membrane

Desalination, 147 (2002) 339-344.

Yasunori Kobayashi, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

157.

Computational Methods for the Design of Zeolitic Materials

Studies in Surface Science and Catalysis, 142 (2002) 1867-1876.

Mohamed Elanany, Katsumi Sasata, Toshiyuki Yokosuka, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

156.

Combinatorial Computational Chemistry Approach to the Design of Cathode Materials for a Lithium Secondary Battery

Applied Surface Science, 189 (2002) 313-318.

Ken Suzuki, Yoshinori Kuroiwa, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

155.

Combinatorial Computational Chemistry Approach to the Design of Methanol Synthesis Catalyst

Applied Surface Science, 189 (2002) 253-259.

Satoshi Sakahara, Kenji Yajima, Rodion Belosludov, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

154.

Combinatorial Computational Chemistry Approach as a Promising Method for Design of Fischer-Tropsch Catalysts Based on Fe and Co

Applied Surface Science, 189 (2002) 245-252.

Rodion V. Belosludov, Satoshi Sakahara, Kenji Yajima, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

153.

Molecular Dynamics Study of Propylene Polymerization on Ziegler-Natta Catalyst

Japanese Journal of Polymer Science and Technology, 59 (2002) 224-229.

Masaki Fushimi, Minako Ando, Hitoshi Kurokawa, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Imamura, and Akira Miyamoto

152.

Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

Japanese Journal of Applied Physics, 41 (2002) 2410-2413.

Toshiyuki Yokosuka, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

151.

Non-Equilibrium Molecular Simulation Studies on Gas Separation by Microporous Membranes Using Dual Ensemble Molecular Simulation Techniques

Fluid Phase Equilibria, 194-197 (2002) 319-326.

Yasunori Kobayashi, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

150.

Electronic Structures and Spectroscopic Properties of Dimers Cu2, Ag2, and Au2 Calculated by Density Functional Theory

Journal of Molecular Structure (Theochem), 579 (2002) 221-227.

Xiaojing Wang, Xiaohong Wan, Hui Zhou, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

2001年

149.

The Fate of a Cluster Colliding onto a Substrate - Dissipation of Translational Kinetic Energy

Journal of Nanoparticle Research, 3 (2001) 213-218.

Seiichi Takami, Ken Suzuki, Momoji Kubo, and Akira Miyamoto

148.

Theoretical Study on Fe-Based Metal Clusters: Application in Heterogeneous Catalysis

Materials Transactions, 40 (2001) 2180-2183.

Rodion V. Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Yoshiyuki Kawazoe

147.

Effect of S and O on the Growth of Chemical-Vapor Deposition Diamond(100) Surfaces

The Journal of Chemical Physics, 115 (2001) 5284-5291.

Hiroyuki Tamura, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N.-Gamo, and Toshihide Ando

146.

Periodic Density Functional Study on Adsorption Properties of Lubricant Molecules on Clean Metal Surface

Proceedings of the International Tribology Conference Nagasaki 2000, (2001) 487-491.

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

145.

Atomistic Crystal Growth Simulation of Metal Oxide Materials

Transactions of the Materials Research Society of Japan, 26 (2001) 989-992.

Momoji Kubo, Hitoshi Kurokawa, Yusaku Inaba, Ken Suzuki, Seiichi Takami, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

144.

Adsorption Properties of SO2 on Ultrafine Precious Metal Particles Studied Using Density Functional Calculation

Applied Surface Science, 177 (2001) 180-188.

Nobumoto Ohashi, Kentaro Yoshizawa, Akira Endou, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

143.

A Theoretical Study of Interaction of Oxygen with Noble Metal Clusters

Scripta Materialia, 44 (2001) 1919-1923.

Xiaohong Wan, Kentaro Yoshizawa, Nobumoto Ohashi, Akira Endou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

142.

Molecular Dynamics Calculations of CO2/N2 Mixture through the NaY Type Zeolite Membrane

Journal of Membrane Science, 188 (2001) 21-28.

Koichi Mizukami, Hiromitsu Takaba, Yasunori Kobayashi, Yasunori Oumi, Rodion V. Belosludov, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

141.

Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD

Japanese Journal of Applied Physics, 40 (2001) 2830-2832.

Hui Zhou, Yasuto Yokoi, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N.-Gamo, and Toshihiro Ando

140.

Computational Chemistry Study on Crystal Growth of InGaN/GaN

Japanese Journal of Applied Physics, 40 (2001) 2991-2995.

Yusaku Inaba, Takayuki Onozu, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Akira Imamura

139.

Design of Most Active Catalysts for Methanol Synthesis: Combinatorial Computational Chemistry Approach

Proceedings of SPIE, 4281 (2001) 97-102.

Satoshi Sakahara, Tsuguo Kubota, Kenji Yajima, Rodion Belosludov, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

138.

Theoretical Design of Heterogeneous Catalysts by Combinatorial Computational Chemistry Approach: Application to Fischer-Tropsch Synthesis

Proceedings of SPIE, 4281 (2001) 87-96.

Rodion Belosludov, Tsuguo Kubota, Satoshi Sakahara, Kenji Yajima, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

2000年

137.

Chemical Interaction of NF3 with Si (Part-II): Density Functional Calculation Studies

Surface Science, 445 (2000) 243-248.

Akira Endou, Thomas W. Little, Aruba Yamada, Kazuo Teraishi, Momoji Kubo, S. Salai Cheettu Ammal, Akira Miyamoto, Masahiro Kitajima, and Fumio S. Ohuchi

136.

Investigation of Hydrogen Chemisorption on GaAs(111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation

Japanese Journal of Applied Physics, 39 (2000) 6174-6179.

Yuriko Matsuo, Mikihiko Nimura, Akinori Koukitu, Yoshinao Kumagai, Hisashi Seki, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

135.

First-Principle Study on Reactions of Diamond(100) Surfaces with Hydrogen and Methyl Radicals

Physical Review B, 62 (2000) 16995-17003.

Hiroyuki Tamura, Hui Zhou, Yoshihisa Hirano, Seiichi Takami, Momoji Kubo, Rodion V. Belosludov, Akira Miyamoto, Akira Imamura, Mikka N. Gamo, and Toshihiro Ando

134.

Interaction between SiO2 Surface and Au Clusters Studied by Computational Chemistry

Kagaku Kogaku Ronbunshu, 26 (2000) 770-775.

Seiichi Takami, Kenji Yajima, Ken Suzuki, Akira Endou, Momoji Kubo, and Akira Miyamoto

133.

Development of Dual Ensemble Monte Carlo Program and Its Application to the CO2/N2 Separation

Molecular Simulation, 25 (2000) 187-196.

Yasunori Kobayashi, Koichi Mizukami, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto

132.

Periodic Density Functional Study on Adsorption Properties of Organic Molecules on Clean Al(111) Surface

Applied Surface Science, 158 (2000) 38-42.

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Rodion Belosludov, Nourbosyn Zhanpeisov, and Akira Miyamoto

131.

Computer-Aided Design of Novel Heterogeneous Catalysts - A Combinatorial Computational Chemistry Approach

Applied Surface Science, 158 (2000) 38-42.

Kenji Yajima, Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, S. Salai Cheettu Ammal, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

130.

Ab Initio Study for Si-H Bond Vibration on the Surface of Silicon Vacancy

Japanese Journal of Applied Physics, 39 (2000) 4292-4294.

Mikihiko Nimura, Aruba Yamada, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

129.

Adsorption Properties of CH3OH on Al(111) and Fe(100) Surfaces: A Periodic First-Principles Investigation

Japanese Journal of Applied Physics, 39 (2000) 4275-4278.

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Nourbosyn Zhanpeisov, and Akira Miyamoto

128.

Molecular Adsorption on Ultrafine Precious Metal Particles Studied by Density Functional Calculation

Japanese Journal of Applied Physics, 39 (2000) 4261-4265.

Nobumoto Ohashi, Akira Endou, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

127.

Potential Energy Surface and Dynamics of Pd/MgO(001) System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations

Japanese Journal of Applied Physics, 39 (2000) 4255-4260.

Akira Endou, Kazuo Teraishi, Kenji Yajima, Kentaro Yoshizawa, Nobumoto Ohashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Ewa Broclawik

126.

Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces

Japanese Journal of Applied Physics, 39 (2000) 4443-4446.

Seiichi Takami, Hui Zhou, Hiroyuki Tamura, Momoji Kubo, and Akira Miyamoto

125.

Molecular Dynamics Simulations of Adhesional Forces via Hydrocarbon Films

Japanese Journal of Applied Physics, 39 (2000) 4425-4426.

Hiroyuki Tamura, Hui Zhou, Yusaku Inaba, Ken Suzuki, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

124.

Structural Properties in LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory

Japanese Journal of Applied Physics, 39 (2000) 4318-4322.

Ken Suzuki, Yasunori Oumi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masahiro Kikuchi, Nobuyuki Yamazaki, and Muneo Mita

123.

Molecular Dynamics Studies of Surface Difference Effect on Gas Separation by Zeolite Membranes

Japanese Journal of Applied Physics, 39 (2000) 4385-4388.

Koichi Mizukami, Yasunori Kobayashi, Hideaki Morito, Seiichi Takami, Momoji Kubo, Rodion Belosludov, and Akira Miyamoto

122.

Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics

Japanese Journal of Applied Physics, 39 (2000) 4400-4403.

Takayuki Onozu, Ryuji Miura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda

121.

The Adsorption and Activation Properties of Precious Metal Clusters toward NO: A Density Functional Study

Topics in Catalysis, 11/12 (2000) 271-278.

Akira Endou, Nobumoto Ohashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Ewa Broclawik

120.

Homoepitaxial Growth Mechanism of ZnO(0001): Molecular-Dynamics Simulations

Physical Review B, 61 (2000) 16187-16192.

Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Abhijit Chatterjee, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

119.

Comparative Investigation on the Adsorption Properties of Precious Metal Clusters toward NO: A Density Functional Study

The Journal of Physical Chemistry B, 104 (2000) 5110-5117.

Akira Endou, Nobumoto Ohashi, Kentaro Yoshizawa, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Ewa Broclawik

118.

Combinatorial Computational Chemistry Approach to the Design of Metal Oxide Electronics Materials

Proceedings of SPIE, 3941 (2000) 2-10.

Rodion Belosludov, S. Salai Cheettu Ammal, Yusaku Inaba, Yasunori Oumi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

117.

Combinatorial Computational Chemistry Approach to the Design of Catalysts

Proceedings of SPIE, 3941 (2000) 62-69.

Kenji Yajima, Satoshi Sakahara, Yusuke Ueda, Rodion Belosludov, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

116.

Tight-Binding Molecular Dynamics Study of Hydrogen Molecule inside Silicon Crystal

Japanese Journal of Applied Physics, 39 (2000) 2744-2747.

Hiromitsu Takaba, Akira Endou, Aruba Yamada, Momoji Kubo, Kazuo Teraishi, Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kitajima, and Akira Miyamoto

115.

Periodic Density-Functional Study on Oxidation of Diamond(100) Surfaces

Physical Review B, 61 (2000) 11025-11033.

Hiroyuki Tamura, Hui Zhou, Kiyoshi Sugisako, Yasuto Yokoi, Seiichi Takami, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Akira Imamura, Mikka N.-Gamo, and Toshihiro Ando

114.

Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry

Japanese Journal of Applied Physics, 39 (2000) 2380-2384.

Takayuki Onozu, Yusaku Inaba, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda

113.

Nonlinear Susceptibility of Second Harmonic Generation Corresponded to the Diamond(100) Surface Structures

Japanese Journal of Applied Physics, 39 (2000) 1845-1848.

Changyong Xiao, Mikka Nishitani-Gamo, Yafei Zhang, Hiroyuki Tamura, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Toshihiro Ando

112.

Tight-Binding Molecular Dynamics Simulation of Silicon Plasma Oxidation

Journal of the Surface Science Society of Japan, 21 (2000) 188-192.

Aruba Yamada, Kiyoshi Sugisako, Akira Endou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Masahiro Kitajima

111.

Combinatorial Computational Chemistry Approach to the Design of deNOx Catalysts

Applied Catalysis A, 194/195 (2000) 183-191.

Kenji Yajima, Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, S. Salai Cheettu Ammal, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

1999年

110.

Molecular Dynamics Simulation of Friction of Hydrocarbon Thin Films

Langmuir, 15 (1999) 7816-7821.

Hiroyuki Tamura, Muneo Yoshida, Kenichi Kusakabe, Chung Young-Mo, Ryuji Miura, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee, and Akira Miyamoto

109.

Density Functional Theory Calculations of Molecular Nitrogen on a Ruthenium Cluster

Chemical Physics Letters, 313 (1999) 279-282.

Keshav N. Shrivastava, S. Salai Cheettu Ammal, Hirotaka Tsuruya, Seiichi Takami, Akira Endou, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, and Atsumu Ozaki

108.

Integrated Computational Chemistry System for Catalyst Design

Bulletin of Materials Science, 22 (1999) 851-861.

S. Salai Cheettu Ammal, Seiichi Takami, Momoji Kubo, and Akira Miyamoto

107.

Application of Periodic Density Functional Method to Catalyst Design

Advances in Science and Technology, 18 (1999) 271-278.

Akira Endou, Xilin Yin, Yasunori Oumi, Momoji Kubo, Kazuo Teraishi, S. Salai Cheettu Ammal, and Akira Miyamoto

106.

Use of Umbrella Sampling in the Calculation of the Potential of the Mean Force for Silicon Surface Oxidation

Surface Science, 426 (1999) 290-297.

Kazuo Teraishi, Akira Endou, Isao Gunji, Momoji Kubo, Akira Miyamoto, and Masahiro Kitajima

105.

NH3 Adsorption on the Bronsted and Lewis Acid Sites of V2O5(010): A Periodic Density Functional Study

The Journal of Physical Chemistry B, 103 (1999) 4701-4706.

Xilin Yin, Huanmei Han, Isao Gunji, Akira Endou, S. Salai Cheettu Ammal, Momoji Kubo, and Akira Miyamoto

104.

Application of Integrated Computational Chemistry System to the Design of Inorganic Membranes

Catalysis Today, 50 (1999) 651-660.

Hiromitsu Takaba, Koichi Mizukami, Yasunori Oumi, Momoji Kubo, Abhijit Chatterjee, Adil Fahmi, and Akira Miyamoto

103.

Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics

Japanese Journal of Applied Physics, 38 (1999) 2544-2548.

Takayuki Onozu, Isao Gunji, Ryuji Miura, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda

102.

Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface

Japanese Journal of Applied Physics, 38 (1999) 2434-2437.

Aruba Yamada, Akira Endou, Hiromitsu Takaba, Kazuo Teraishi, S. Salai Cheettu Ammal, Momoji Kubo, Kazutaka G. Nakamura, Masahiro Kitajima, and Akira Miyamoto

101.

Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials

Japanese Journal of Applied Physics, 38 (1999) 2603-2605.

Yasunori Oumi, Hiromitsu Takaba, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

100.

Activity of C-H and C-C Bond in the Cracking Reaction over Isomorphously Substituted ZSM-5 - A Density Functional Study

Proceedings of 12th International Zeolite Conference, (1999) 489-496.

Abhijit Chatterjee, Takashi Iwasaki, Takeo Ebina, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto

99.

Adsorption of H2O on the V2O5(010) Surface Studied by Periodic Density Functional Calculations

The Journal of Physical Chemistry B, 103 (1999) 3218-3224.

Xilin Yin, Adil Fahmi, Huanmei Han, Akira Endou, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto

98.

Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5

ACS Symposium Series, 721 (1999) 321-332.

Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Ewa Broclawik, and Akira Miyamoto

97.

Molecular Dynamics Study on Vanadium Pentoxide

Computational Materials Science, 14 (1999) 114-118.

Xilin Yin, Akira Endou, Ryuji Miura, Adil Fahmi, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto

96.

Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecular Dynamics

The Journal of Physical Chemistry B, 103 (1999) 1876-1880.

Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Abhijit Chatterjee, and Akira Miyamoto

95.

Reactivity of Lattice Oxygens Present in V2O5(010): A Periodic First-Principles Investigation

The Journal of Physical Chemistry B, 103 (1999) 1263-1269.

Xilin Yin, Huanmei Han, Akira Endou, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee, and Akira Miyamoto

1998年

94.

Hydrogen Molecule Trapped in Silicon Crystal

Applied Surface Science, 130-132 (1998) 243-247.

Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kitajima, Naoki Fukata, Kouichi Murakami, Akira Endou, Momoji Kubo, and Akira Miyamoto

93.

Application of Integrated Computer Simulation Approach to Solid Surfaces and Interfaces

Catalysis Surveys from Japan, 2 (1998) 133-153.

Abhijit Chatterjee, Momoji Kubo, Kazuo Teraishi, Hiromitsu Takaba, Yasunori Oumi, and Akira Miyamoto

92.

Oxidation and Stabilization of Unreconstructed Hydrogen- and Fluorine-Terminated Si(100) Surface: A Periodic Density Functional Study

The Journal of Physical Chemistry B, 102 (1998) 9215-9223.

Abhijit Chatterjee, Takashi Iwasaki, Takeo Ebina, Momoji Kubo, and Akira Miyamoto

91.

Layer-by-Layer Heteroepitaxial Growth Process of a BaO Layer on SrTiO3(001) as Investigated by Molecular Dynamics

The Journal of Chemical Physics, 109 (1998) 9148-9154.

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

90.

Molecular Dynamics Simulation on a Layer-by-Layer Homoepitaxial Growth Process of SrTiO3(001)

The Journal of Chemical Physics, 109 (1998) 8601-8606.

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

89.

Molecular Dynamics Simulation of Enhanced Oxygen Ion Diffusion in Strained Yttria-Stabilized Zirconia

Applied Physics Letters, 73 (1998) 1502-1504.

Ken Suzuki, Momoji Kubo, Yasunori Oumi, Ryuji Miura, Hiromitsu Takaba, Adil Fahmi, Abhijit Chatterjee, Kazuo Teraishi, and Akira Miyamoto

88.

Effects of Structural Characteristics of Zeolites on the Properties of Their Bridging and Terminal Hydroxyl Groups

Applied Surface Science, 130-132 (1998) 555-560.

Abhijit Chatterjee, Takashi Iwasaki, Takeo Ebina, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto

87.

The Dynamics Study of Metallocene Catalyst Using Molecular Dynamics

Applied Surface Science, 130-132 (1998) 501-505.

Takeshi Sato, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, and Akira Miyamoto

86.

Molecular Dynamics Study on the Stability of γ-Al2O3 Surfaces

Applied Surface Science, 130-132 (1998) 549-554.

Isao Gunji, Kazuo Teraishi, Akira Endou, Ryuji Miura, Xilin Yin, Ryo Yamauchi, Momoji Kubo, Abhijit Chatterjee, and Akira Miyamoto

85.

Molecular Dynamics Simulations on Oxygen Ion Diffusion in Strained YSZ/CeO2 Superlattice

Applied Surface Science, 130-132 (1998) 545-548.

Ken Suzuki, Akira Endou, Ryuji Miura, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Abhijit Chatterjee, Adil Fahmi, and Akira Miyamoto

84.

Density Functional Calculation on the Adsorption of Nitrogen Oxides and Water on Ion Exchanged ZSM-5

Applied Surface Science, 130-132 (1998) 561-565.

Tomonori Kanougi, Hirotaka Tsuruya, Yasunori Oumi, Abhijit Chatterjee, Adil Fahmi, Momoji Kubo, and Akira Miyamoto

83.

Periodic Density Functional Study on V2O5 Bulk and (001) Surface

Applied Surface Science, 130-132 (1998) 539-544.

Xilin Yin, Adil Fahmi, Akira Endou, Ryuji Miura, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Abhijit Chatterjee, and Akira Miyamoto

82.

Quantum Chemical Study on the Oxidation Process of a Hydrogen Terminated Si Surface

The Journal of Chemical Physics, 109 (1998) 1495-1504.

Kazuo Teraishi, Hiromitsu Takaba, Aruba Yamada, Akira Endou, Isao Gunji, Abhijit Chatterjee, Momoji Kubo, Akira Miyamoto, Kazutaka Nakamura, and Masahiro Kitajima

81.

Electronic and Structural Features of Pd3 Cluster on MgO(100) Surface Cluster

Applied Surface Science, 130-132 (1998) 572-575.

Ryo Yamauchi, Isao Gunji, Akira Endou, Xilin Yin, Momoji Kubo, Abhijit Chatterjee,and Akira Miyamoto

80.

Permeation Dynamics of Small Molecules through Silica Membranes: Molecular Dynamics Study

AIChE Journal, 44 (1998) 1335-1343.

Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Adil Fahmi, and Akira Miyamoto

79.

Integrated Computational Chemistry Study for Zeolite Microporous Materials

Research on Chemical Intermediates, 24 (1998) 169-181.

Akira Miyamoto, Abhijit Chatterjee, Momoji Kubo, Hiromitsu Takaba, and Yasunori Oumi

78.

Theoretical Calculation of Hydrogen Molecule in Silicon

The Journal of Chemical Physics, 108 (1998) 3222-3225.

Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kitajima, Akira Endou, Momoji Kubo, and Akira Miyamoto

77.

Independent and Interdependent Atomistic Structural Features of Pd Clusters Supported on the MgO(001) Surface

The Journal of Physical Chemistry B, 102 (1998) 795-803.

Ryo Yamauchi, Momoji Kubo, Akira Miyamoto, Rajappan Vetrivel, and Ewa Broclawik

1997年

76.

Molecular Dynamics Simulation of iso- and n-Butane Permeations through a ZSM-5 Type Silicalite Membrane

Journal of Membrane Science, 134 (1997) 127-139.

Hiromitsu Takaba, Ryo Koshita, Koichi Mizukami, Yasunori Oumi, Nobuyasu Ito, Momoji Kubo, Adil Fahmi, and Akira Miyamoto

75.

Location and Orientation of Pyrrole and Acetaldehyde Molecules inside Siliceous Faujasite as Predicted by Electronic Structure Calculations

Studies in Surface Science and Catalysis, 105 (1997) 2339-2346.

Abhijit Chatterjee, Rajappan Vetrivel, Momoji Kubo, and Akira Miyamoto

74.

Molecular Dynamics Simulation of the Friction between Talc(001) Surfaces

Applied Surface Science, 119 (1997) 335-340.

Hiroyuki Tamura, Kazuya Tsujimichi, Hideo Yamano, Kazuomi Shiota, Momoji Kubo, Adil Fahmi, and Akira Miyamoto

73.

Grand Canonical Monte Carlo Simulation of the Adsorption of CO2 on Silicalite and NaZSM-5

Applied Surface Science, 120 (1997) 81-84.

Akiyasu Hirotani, Koichi Mizukami, Ryuji Miura, Hiromitsu Takaba, Takeshi Miya, Adil Fahmi, Andras Stirling, Momoji Kubo, and Akira Miyamoto

72.

Structure of TiO2 Surfaces: A Molecular Dynamics Study

Applied Surface Science, 119 (1997) 199-202.

Xilin Yin, Ryuji Miura, Akira Endou, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Andras Stirling, Adil Fahmi, and Akira Miyamoto

71.

Permeability of Ar and He through an Inorganic Membrane: A Molecular Dynamics Study

Applied Surface Science, 119 (1997) 330-334.

Koichi Mizukami, Hiromitsu Takaba, Nobuyasu Ito, Momoji Kubo, Adil Fahmi, and Akira Miyamoto

70.

NO2 Adsorption on Ion Exchanged ZSM-5: A Density Functional Study

Applied Surface Science, 119 (1997) 103-106.

Tomonori Kanougi, Ken-ichi Furukawa, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, Andras Stirling, Adil Fahmi, and Akira Miyamoto

69.

Periodic Density Functional Studies on Mg(H)x-Doped GaN Semiconductor

Applied Surface Science, 119 (1997) 107-110.

Andras Stirling, Kazuya Tsujimichi, Tomonori Kanougi, Akira Endou, Ryuji Miura, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda

68.

Adsorption of NO on Rhodium and Palladium Clusters: A Density Functional Study

Applied Surface Science, 119 (1997) 318-320.

Akira Endou, Ryo Yamauchi, Momoji Kubo, Andras Stirling, and Akira Miyamoto

67.

Molecular Dynamics Simulation of Metal Porphyrin Complex Encapsulated in Zeolite

Applied Surface Science, 119 (1997) 346-350.

Takeshi Sato, Keiji Sugao, Yasunori Oumi, Rajappan Vetrivel, Maya Chatterjee, Abhijit Chatterjee, Momoji Kubo, Andras Stirling, Adil Fahmi, and Akira Miyamoto

66.

Atomic Control of Layer-by-Layer Epitaxial Growth on SrTiO3(001): Molecular-Dynamics Simulations

Physical Review B, 56 (1997) 13535-13542.

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

65.

Quantum Chemical Study on SiO Desorption from a Si(111) Surface

Surface Science, 387 (1997) 59-68.

Akira Endou, Andras Stirling, Ryo Yamauchi, Ewa Broclawik, Momoji Kubo, Akira Miyamoto, Kazutaka G. Nakamura, and Masahiro Kitajima

64.

Electronic Structure and Adsorption Properties of Precious Metals and Their Oxides: Density Functional Calculations

Journal of Molecular Catalysis A, 119 (1997) 35-44.

Ewa Broclawik, Jerzy Haber, Akira Endou, Andras Stirling, Ryo Yamauchi, Momoji Kubo, and Akira Miyamoto

63.

Molecular Dynamics Study of Epitaxial Growth and Cluster Formation on MgO(001)

AIChE Journal, 43 (1997) 2765-2772.

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, and Akira Miyamoto

62.

Γ-Point Density Functional Calculations on the Adsorption of Rhodium and Palladium Particles on MgO(001) Surface and Their Reactivity

The Journal of the Chemical Society, Faraday Transactions, 93 (1997) 1175-1178.

Andras Stirling, Isao Gunji, Akira Endou, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto

61.

The Structure and Electronic Characteristics of Metallosilicates with ZSM-5 Structure

Catalysis Letters, 45 (1997) 21-26.

Yasunori Oumi, Michiyuki Yamadaya, Tomonori Kanougi, Momoji Kubo, Andras Stirling, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

60.

Simulation of Atomic Force Microscopy Images of Cleaved Mica Surfaces

The Journal of Physical Chemistry B, 101 (1997) 4260-4264.

Kazuya Tsujimichi, Hiroyuki Tamura, Akiyasu Hirotani, Momoji Kubo, Masaharu Komiyama, and Akira Miyamoto

59.

Density Functional Study on the Activation of Methane over Pd2, PdO, and Pd2O Clusters

International Journal of Quantum Chemistry, 61 (1997) 673-682.

Ewa Broclawik, Ryo Yamauchi, Akira Endou, Momoji Kubo, and Akira Miyamoto

58.

Layer-by-Layer Homoepitaxial Growth Process of MgO(001) as Investigated by Molecular Dynamics, Density Functional Theory, and Computer Graphics

The Journal of Chemical Physics, 107 (1997) 4416-4422.

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Adil Fahmi, Andras Stirling, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma

57.

Atomistic Mechanism of the Adsorption of CFCs in Zeolite as Investigated by Monte Carlo Simulation

Studies in Surface Science and Catalysis, 105 (1997) 1811-1818.

Koichi Mizukami, Hiromitsu Takaba, Yasunori Oumi, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Ewa Broclawik, Akira Miyamoto, Satoru Kobayashi, Satoshi Kushiyama, and Koichi Mizuno

56.

Quantum Chemical Investigation of Reactants in Selective Reduction of NOx on Ion Exchanged ZSM-5

Studies in Surface Science and Catalysis, 105 (1997) 1485-1492.

Michiyuki Yamadaya, Hiroaki Himei, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Andras Stirling, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

55.

Molecular Dynamics Simulation for Ultrafine Gold Particles Deposited on Metal Oxides

Catalysis Today, 36 (1997) 143-151.

Momoji Kubo, Andras Stirling, Ryuji Miura, Ryo Yamauchi, and Akira Miyamoto

54.

The Role of the Multi-Body Interaction in the de-NOx Process on Solid Catalysts Investigated by Density Functional Method

Catalysis Today, 35 (1997) 189-196.

Michiyuki Yamadaya, Andras Stirling, Hiroaki Himei, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

53.

Ambient Atomic Force Microscopy Images of Stilbite and Their Interpretation by Molecular Simulations

Applied Surface Science, 121/122 (1997) 543-547.

Masaharu Komiyama, Kazuya Tsujimichi, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto

1996年

52.

Important Interactions in the de-NOx Process by Quantum Chemical Approach

Proceedings of the International Symposium on Material Chemistry in Nuclear Environment, (1996) 461-469.

Andras Stirling, Isao Gunji, Akira Endou, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto

51.

Quantum Chemical Study on the Silicon Surface Oxidation

Proceedings of the International Symposium on Material Chemistry in Nuclear Environment, (1996) 453-460.

Akira Endou, Andras Stirling, Ryo Yamauchi, Ewa Broclawik, Momoji Kubo, Akira Miyamoto, Kazutaka G. Nakamura, and Masahiro Kitajima

50.

Simulations of the Effects of Tip Apex Geometries on Atomic Force Microscopy Images

Japanese Journal of Applied Physics, 35 (1996) 4101-4104.

Masaharu Komiyama, Katsuyuki Tazawa, Kazuya Tsujimichi, Akiyasu Hirotani, Momoji Kubo, and Akira Miyamoto

49.

The Effect of Gas Molecule Affinities on CO2 Separation from the CO2/N2 Gas Mixture Using Inorganic Membranes as Investigated by Molecular Dynamics Simulation

Journal of Membrane Science, 121 (1996) 251-259.

Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Andras Stirling, and Akira Miyamoto

48.

The Dynamics of Surfaces of Metallic and Monolayer Systems: An Embedded-Atom Molecular Dynamics Study

Materials Science & Engineering A, 217/218 (1996) 112-115.

Masahiko Katagiri, Yasuo Nozue, Osamu Terasaki, Momoji Kubo, Akira Miyamoto, Behnam Vessal, Terry R. Coley, Yongsheng S. Li, and John M. Newsam

47.

Forces of a Pt Adatom on a Pt(100) Surface by the Embedded-Atom Method

Surface Science, 357/358 (1996) 900-904.

Masahiko Katagiri, Momoji Kubo, Kazuya Tsujimichi, Akira Miyamoto, Masaharu Komiyama, Yasuo Nozue, Osamu Terasaki, Yongsheng S. Li, and Behnam Vessal

46.

Molecular Dynamics Simulation of Traction Fluid Molecules under EHL Condition

Thin Solid Films, 281/282 (1996) 598-601.

Hideo Yamano, Kazuomi Shiota, Ryuji Miura, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Ewa Broclawik, Akira Miyamoto, and Toshiyuki Tsubouchi

45.

Molecular Simulation of the Desorption Process on Solid Surfaces under Vacuum and Supercritical Conditions

Surface Science, 357/358 (1996) 703-707.

Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

44.

Simulation of AFM/LFM by Molecular Dynamics: Role of Lateral Force in Contact-Mode AFM Imaging

Surface Science, 357/358 (1996) 222-227.

Masaharu Komiyama, Kazuya Tsujimichi, Katsuyuki Tazawa, Akiyasu Hirotani, Hideo Yamano, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

43.

Simulation of Atomic Force Microscopy Image Variations due to Tip Apex Size: Appearance of Half Spots

Thin Solid Films, 281/282 (1996) 580-583.

Masaharu Komiyama, Katsuyuki Tazawa, Kazuya Tsujimichi, Akiyasu Hirotani, Momoji Kubo, and Akira Miyamoto

42.

Effects of Atomic Arrangement at Tip Apex and Tip-Sample Distance on Atomic Force Microscopy Images: A Simulation Study

Japanese Journal of Applied Physics, 35 (1996) 2318-2325.

Masaharu Komiyama, Shin'ya Ohkubo, Katsuyuki Tazawa, Kazuya Tsujimichi, Akiyasu Hirotani, Momoji Kubo, and Akira Miyamoto

41.

On the Electronic Structure of the Palladium Monoxide and the Methane Adsorption: Density Functional Calculations

The Journal of Chemical Physics, 104 (1996) 4098-4104.

Ewa Broclawik, Ryo Yamauchi, Akira Endou, Momoji Kubo, and Akira Miyamoto

40.

The Distribution of Framework Aluminum Atoms and Extraframework Exchanged Cations in Faujasite as Studied by Molecular Dynamics, NMR Simulation, Neutron Diffraction Simulation and Computer Graphics

Microporous Materials, 7 (1996) 235-242.

Hiroaki Himei, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, Andras Stirling, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

1995年

39.

Atomic-Scale Formation of Ultrasmooth Surfaces on Sapphire Substrates for High-Quality Thin-Film Fabrication

Applied Physics Letters, 67 (1995) 2615-2617.

M. Yoshimoto, T. Maeda, T. Ohnishi, H. Koinuma, O. Ishiyama, M. Shinohara, M. Kubo, R. Miura, and A. Miyamoto

38.

Aluminum Reflow Behavior in Via-Hole Filling Investigated by Molecular Dynamics Simulation and Computer Graphics

Japanese Journal of Applied Physics, 34 (1995) 6842-6845.

Ryo Yamauchi, Akira Endou, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Akira Miyamoto, and Tomohiro Ohta

37.

Molecular Dynamics Simulations of Metal Clusters and Metal Deposition on Metal Surfaces

Japanese Journal of Applied Physics, 34 (1995) 6866-6872.

Masahiko Katagiri, Momoji Kubo, Ryo Yamauchi, Akira Miyamoto, Yasuo Nozue, Osamu Terasaki, Terry R. Coley, Yongsheng S. Li, and John M. Newsam

36.

Atomic Control of Ultrafine Gold Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics

Japanese Journal of Applied Physics, 34 (1995) 6873-6877.

Momoji Kubo, Ryuji Miura, Ryo Yamauchi, Masahiko Katagiri, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

35.

Simulation of Atomic Force Microscopy Image Variations along the Surface Normal: Presence of Possible Resolution Limit in the Attractive Force Range

Japanese Journal of Applied Physics, 34 (1995) L789-L792.

Masaharu Komiyama, Kazuya Tsujimichi, Shin'ya Ohkubo, Katsuyuki Tazawa, Momoji Kubo, and Akira Miyamoto

34.

Density Functional Theory Calculations of the Reaction Pathway for Methane Activation on a Gallium Site in Metal Exchanged ZSM-5

The Journal of Chemical Physics, 103 (1995) 2102-2108.

Ewa Broclawik, Hiroaki Himei, Michiyuki Yamadaya, Momoji Kubo, Akira Miyamoto, and Rajappan Vetrivel

33.

Molecular Simulation of Thermal Destruction Processes in Aluminophosphates

Kagaku Kogaku Ronbunshu, 21 (1995) 1140-1146.

Hideo Yamano, Yasunori Oumi, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

32.

Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods

The Journal of Physical Chemistry, 99 (1995) 12461-12465.

Hiroaki Himei, Michiyuki Yamadaya, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

31.

Crystal Structure and Dynamics of 12-Heteropoly Compounds as Investigated by Molecular Dynamics

Journal of Catalysis, 157 (1995) 569-575.

Kazuya Tsujimichi, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

30.

Theoretical Studies on the Affinity of CO2 and N2 Molecules to Solid Surfaces

Energy Conversion and Management, 36 (1995) 439-442.

Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, and Akira Miyamoto

29.

Atomic Processes in the Thermal Destruction of Zeolites as Investigated by Molecular Dynamics and Computer Graphics

Catalysis Today, 23 (1995) 417-423.

Yasunori Oumi, Hideo Yamano, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

28.

Development of RYUGA for Three-Dimensional Dynamic Visualization of Molecular Dynamics Results

Catalysis Today, 23 (1995) 409-416.

Ryuji Miura, Hideo Yamano, Ryo Yamauchi, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

27.

The Role of Structural and Electronic States of GaZSM-5 in deNOx Reaction

Studies in Surface Science and Catalysis, 92 (1995) 233-238.

Rajappan Vetrivel, Momoji Kubo, Hiroaki Himei, Eiji Maruya, Masahiko Katagiri, Ewa Broclawik, and Akira Miyamoto

26.

Computer Assisted Study of Nanostructured Microporous Materials

Research on Chemical Intermediates, 21 (1995) 151-166.

Akira Miyamoto, Masahiko Katagiri, Momoji Kubo, and Rajappan Vetrivel

25.

Mechanism of the Formation of Ultrafine Gold Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics

Applied Surface Science, 89 (1995) 131-139.

Momoji Kubo, Ryuji Miura, Ryo Yamauchi, Rajappan Vetrivel, and Akira Miyamoto

24.

Selective T-Site Substitution as a Cause of the Anisotropy of Lattice Expansion in Titanosilicate-1 Investigated by Molecular Dynamics and Computer Graphics

Microporous Materials, 4 (1995) 53-57.

Yasunori Oumi, Katsuhiko Matsuba, Momoji Kubo, Tomoyuki Inui, and Akira Miyamoto

23.

Molecular Design of Carbon Nanotubes for the Separation of Molecules

Microporous Materials, 3 (1995) 449-455.

Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

1994年

22.

Atomistic Role of Entrainer Molecules in the Supercritical Extraction Process as Visualized by Molecular Dynamics and Computer Graphics

Proceedings of First International Conference on Solvo-Thermal Reactions, (1994) 41-44.

Hiromitsu Takaba, Masahiko Katagiri, Koichi Mizukami, Ryuji Miura, Ewa Broclawik, Momoji Kubo, and Akira Miyamoto

21.

The Micro Structural and Electronic Changes on Pd/MgO(100) Catalysts at High Temperatures

Proceedings of International Workshop on Catalytic Combustion, (1994) 104-107.

Rajappan Vetrivel, Ryo Yamauchi, Ryuji Miura, Masahiko Katagiri, Momoji Kubo, and Akira Miyamoto

20.

Dynamics of Clay and Adsorption Process of Organic Molecules inside Zeolites as Investigated by Molecular Dynamics and Computer Graphics

Journal of Clay Science Society of Japan, 34 (1994) 125-133.

Hiroaki Himei, Eiji Maruya, Michiyuki Yamadaya, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

19.

Computer-Aided Design of Active Catalysts for the Removal of Nitric Oxide

Catalysis Today, 22 (1994) 87-96.

Akira Miyamoto, Hiroaki Himei, Yoshiji Oka, Eiji Maruya, Masahiko Katagiri, Rajappan Vetrivel, and Momoji Kubo

18.

Dynamic Processes in the Sintering of Ultrafine Palladium Particles Supported over MgO(100) as Investigated by Molecular Dynamics and Computer Graphics

Transactions of the Materials Research Society of Japan, 15A (1994) 71-74.

Akira Miyamoto, Ryo Yamauchi, Masahiko Katagiri, Rajappan Vetrivel, and Momoji Kubo

17.

Steric and Electronic Interactions between Source Gas and Substrate Surface during the Al-CVD/Al Selective Epitaxy Process as Investigated by Quantum Chemical Calculations

Applied Surface Science, 82/83 (1994) 516-522.

Rajappan Vetrivel, Ryo Yamauchi, Hideo Yamano, Momoji Kubo, Akira Miyamoto, and Tomohiro Ohta

16.

Theoretical Estimation of Ordered Metal Species in Zeolite Pores

Applied Surface Science, 82/83 (1994) 543-547.

Hiroaki Himei, Eiji Maruya, Momoji Kubo, Rajappan Vetrivel, and Akira Miyamoto

15.

Formation Processes of Ultrafine Metal Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics

Applied Surface Science, 82/83 (1994) 559-564.

Momoji Kubo, Ryo Yamauchi, Rajappan Vetrivel, and Akira Miyamoto

14.

Structure and Dynamics of Exchanged Cations in Zeolites as Investigated by Molecular Dynamics and Computer Graphics

Studies in Surface Science and Catalysis, 90 (1994) 217-227.

Akira Miyamoto, Hiroaki Himei, Eiji Maruya, Masahiko Katagiri, Rajappan Vetrivel, and Momoji Kubo

13.

Structure and Dynamics of Ion-Exchanged Zeolites as Investigated by Molecular Dynamics and Computer Graphics

Studies in Surface Science and Catalysis, 83 (1994) 117-124.

Akira Miyamoto and Momoji Kubo

12.

Atomic Processes in the Deposition and Sintering of Ultrafine Metal Particles on MgO(001) as Investigated by Molecular Dynamics and Computer Graphics

Applied Surface Science, 75 (1994) 51-57.

Akira Miyamoto, Ryo Yamauchi, and Momoji Kubo

1993年

11.

The Role of Nanostructural Chemistry in the Design of Solid Catalysts

The Science Reports of the Research Institutes, Tohoku University, A39 (1993) 85-89.

Rajappan Vetrivel, Ryo Yamauchi, Masahiko Katagiri, Momoji Kubo, and Akira Miyamoto

10.

Role of Zeolite Framework in Cu-Ion-Exchanged Zeolites for the Decomposition of NO as Investigated by Molecular Dynamics and Computer Graphics

Computer Aided Innovation of New Materials II, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, North-Holland, Amsterdam, (1993) 1025-1028.

Akira Miyamoto, Momoji Kubo, Katsuhiko Matsuba, and Tomoyuki Inui

9.

Deposition and Sintering of Ultrafine Metal Particles on Metal Oxide Support as Investigated by Molecular Dynamics and Computer Graphics

Computer Aided Innovation of New Materials II, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, North-Holland, Amsterdam, (1993) 1021-1024.

Akira Miyamoto, Takahiro Hattori, Momoji Kubo, and Tomoyuki Inui

8.

Lattice Constants of Perovskite-Type Metal Oxides as Investigated by Molecular Dynamics and Computer Graphics

Computer Aided Innovation of New Materials II, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, North-Holland, Amsterdam, (1993) 1017-1020.

Akira Miyamoto, Kazufumi Matsubara, Takahiro Hattori, Momoji Kubo, and Tomoyuki Inui

7.

Distributions of Al and Na Ions in Na-Ion-Exchanged Mordenites as Investigated by Molecular Dynamics and Computer Graphics

Computer Aided Innovation of New Materials II, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, North-Holland, Amsterdam, (1993) 1013-1016.

Akira Miyamoto, Koji Kagawa, Momoji Kubo, Katsuhiko Matsuba, and Tomoyuki Inui

6.

Dynamic Behavior of NaA Zeolite in the Diffusion and Separation Processes of O2 and N2 as Investigated by Molecular Dynamics and Computer Graphics

Computer Aided Innovation of New Materials II, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, North-Holland, Amsterdam, (1993) 295-298.

Momoji Kubo and Akira Miyamoto

5.

Dynamic Behaviors in the Diffusion of Adsorbed Molecules in the Micropore of Zeolites as Investigated by Molecular Dynamics and Computer Graphics

Studies in Surface Science and Catalysis, 80 (1993) 333-340.

Momoji Kubo, Tomoyuki Inui, and Akira Miyamoto

4.

Application of Computer Graphics and Molecular Dynamics to the Investigation of Heterogeneous Catalysis

Sekiyu Gakkaishi, 36 (1993) 282-290.

Akira Miyamoto and Momoji Kubo

1992年

3.

Structure and Dynamics of Heterojunction in Epitaxial Films as Investigated by Molecular Dynamics and Computer Graphics

Proceedings of the Sixth International Conference on Ferrites, (1992) 876-881.

Akira Miyamoto and Momoji Kubo

2.

Mechanism of Layer-by-Layer Homoepitaxial Growth of SrTiO3(100) as Investigated by Molecular Dynamics and Computer Graphics

Japanese Journal of Applied Physics, 31 (1992) 4463-4464.

Akira Miyamoto, Kentaro Takeichi, Takahiro Hattori, Momoji Kubo, and Tomoyuki Inui

1991年

1.

Structures and Dynamics of Alkali Ion-Exchanged ZSM-5 as Investigated by Molecular Dynamics and Computer Graphics

Chemistry Letters, (1991) 2055-2058.

Akira Miyamoto, Katsuhiko Matsuba, Momoji Kubo, Katsuyuki Kawamura, and Tomoyuki Inui

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