1	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
2	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 Konnno, Seiichi Takami, Momoji Kubo, and Akira Miyamoto
3	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
4	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
5	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
6	Quantum Chemical Molecular Dynamics Simulation on 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, P. Selvam, and Akira Miyamoto
7	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
8	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
9	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
10	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
11	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
12	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
13	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
14	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
15	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
16	Materials Design of Perovskite-Based Oxide 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
17	Interactions of Water and Methanol with a Mixture of Copper and Zinc Metals: A Theoretical ab initio Study Research on Chemical Intermediates, 29 (2003) 417-428 Nurbosyn U. Zhanpeisov and Akira Miyamoto
18	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
19	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
20	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
21	Electrical and Mechanical Properties of MgO Protecting Layer Proceedings of 2003 International Symposium Seminar and Exhibition of Society for Information Display (SID 2003), (2003) 892-895 Hitoshi Kajiyama, Tetsuya Miyake, Souichirou Hidaka, Akira Imamura, Momoji Kubo, Katsumi Sasata, Toshiyuki Yokosuka, Tomonori Kusagaya, Akira Endou, and Akira Miyamoto