1	Density Functional Theory and Tight-Binding Quantum Chemical Molecular Dynamics Calculations on Ce1-xCuxO2-d Catalyst and the Adsorption of CH3OH and CH3O on Ce1-xCuxO2-d Chemical Physics Letters, 384 (2004) 30-34 Yi Luo, Yuki Ito, Huifeng Zhong, Akira Endou, Momoji Kubo, Sadasivam Manogaran, Akira Imamura, and Akira Miyamoto
2	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
3	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
4	Computational Techniques for Studying the Structure/Acidity Relationship in Zeolites and Zeolite-Type Materials Trans. Mater. Res. Soc. Jpn. 29 (2004) 301-304 M. Elanany, A. Endou, M. Kubo, P. Selvam, and A. Miyamoto
5	Design of New Catalysts for Ecological High-Quality Transportation Fuels by Combinatorial Computational Chemistry and Tight-Binding Quantum Chemical Molecular Dynamics Approaches Catal. Today, 89 (2004) 479-493 M. Kubo, T. Kubota, C. Jung, M. Ando, S. Sakahara, K. Yajima, K. Seki, R. Belosludov, A. Endou, S. Takami, and A. Miyamoto
6	Periodic Density Functional Investigation of Bronsted Acidity in Isomorphously Substituted Chabazite and AlPO-34 Molecular Sieves Microporous and Mesoporous Mater., 71 (2004) 51-56 M. Elanany, M. Koyama, M. Kubo, P. Selvem, and A. Miyamoto
7	Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes Chem. Lett., 33 (2004) 780-785 Y. Luo, P. Selvam, M. Koyama, M. Kubo, and A. Miyamoto
8	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
9	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, Sachiko Yasuda, Yusuke Ueda, Momoji Kubo, and Akira Miyamoto
10	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 Miyamot
11	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
12	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
13	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
14	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
15	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
16	Chemical Reaction Dynamics of Dioxin Decomposition by Tight-Binding Quantum Chemical Molecular Dynamics 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
17	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
18	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
19	Computational Chemical 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
20	Development of Computational Chemistry Programs for Catalyst Design and Their Application to the Large-Scale Catalyst System Transactions of the Materials Research Society of Japan, 29 (2004) 23-28 Akira Miyamoto, Michihisa Koyama, and Momoji Kubo