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