1	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
2	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
3	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
4	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
5	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
6	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
7	Large-Scale Calculations of Solid Oxide Fuel Cell Cermet Anode by Tight-Binding Quantum Chemistry Study Applied Surface Science, 244 (2005) 598-602 Michihisa Koyama, Momoji Kubo, and Akira Miyamoto
8	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
9	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
10	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
11	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
12	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
13	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
14	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
15	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
16	Combinatorial Computational Chemistry Approach of Tight-Binding Quantum Chemical Molecular Dynamics Method to the Design of the Automotive Catalysts Applied Surface Science, in press Yuki Ito, Changho Jung, Yi Luo, Michihisa Koyama, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto
17	Pharmacokinetics 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