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 Miyamot
o

 

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