1

Reactivity of Lattice Oxygens Present in V2O5(010): A Periodic First-Principles Investigation


The Journal of Physical Chemistry B, 103 (1999) 1263-1269.


Xilin Yin, Huanmei Han, Akira Endou, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee, and Akira Miyamoto

 
2

Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecular Dynamics


The Journal of Physical Chemistry B, 103 (1999) 1876-1880.


Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Abhijit Chatterjee and Akira Miyamoto

 
3

Molecular Dymamics Study on Vanadium Pentoxide


Computational Materials Science, 14 (1999) 114-118.


Xilin Yin, Akira Endou, Ryuji Miura, Adil Fahmi, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto

 
4

Studies on Catalytic Epoxidation Reaction Cycle with Titanium Silicalite-1 (TS-1) Cluster Model: TS-1 Peroxide Formation and Epoxidation Reaction


Studies in Surface Science and Catalysis, 121 (1999) 227-232.


Hiroaki Munakata, Yasunori Oumi, and Akira Miyamoto

 
5

Adsorption of H2O on the V2O5(010) Surface Studied by Periodic Density Functional Calculations


The Journal of Physical Chemistry B, 103 (1999) 3218-3224.


Xilin Yin, Adil Fahmi, Huanmei Han, Akira Endou, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, and Akira Miyamoto

 
6

Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials


Japanese Journal of Applied Physics, 38 (1999) 2603-2605.


Yasunori Oumi, Hiromitsu Takaba, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto,

and Hideomi Koinuma
7

Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface


Japanese Journal of Applied Physics, 38 (1999) 2434-2437.


Aruba Yamada, Akira Endou, Hiromitsu Takaba, Kazuo Teraishi,

S. Salai Cheettu Ammal, Momoji Kubo, Kazutaka G. Nakamura,

Masahiro Kitajima, and Akira Miyamoto

 
8

Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics


Japanese Journal of Applied Physics, 38 (1999) 2544-2548.


Takayuki Onozu, Isao Gunji, Ryuji Miura, S. Salai Cheettu Ammal,

Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda

 
9

Application of Integrated Computational Chemistry System to the Design of Inorganic Membranes


Catalysis Today, 50 (1999) 651-660.


Hiromitsu Takaba, Koichi Mizukami, Yasunori Oumi, Momoji Kubo,

Abhijit Chatterjee, Adil Fahmi, and Akira Miyamoto

 
10

NH3 Adsorption on the Bronsted and Lewis Acid Sites of V2O5(010): A Periodic Density Functional Study


The Journal of Physical Chemistry B, 103 (1999) 4701-4706.


Xilin Yin, Huanmei Han, Isao Gunji, Akira Endou, S. Salai Cheettu Ammal, Momoji Kubo, and Akira Miyamoto

 
11

Use of Umbrella Sampling in the Calculation of the Potential of Mean Force for Silicon Surface Oxidation


Surface Science, 426 (1999) 290-297.


Kazuo Teraishi, Akira Endou, Isao Gunji, Momoji Kubo, Akira Miyamoto, and Masahiro Kitajima

 
12

Application of Periodic Density Functional Method to Catalyst Design


Advances in Science and Technology, 18 (1999) 271-278.


Akira Endou, Xilin Yin, Yasunori Oumi, Momoji Kubo, Kazuo Teraishi,

S. Salai Cheettu Ammal, and Akira Miyamoto
13

Integrated Computational Chemistry System for Catalyst Design


Bulletin of Materials Science, 22 (1999) 851-861. S. Salai Cheettu

 
14

Density-functional-theory Calculations of Molecular Nitrogen on Ruthenium Cluster


Chemical Physics Letter, 313 (1999) 279-282.


Keshav N. Shrivastava, S. Salai Cheettu Ammal, Hirotaka Tsuruya,

Seiichi Takami, Akira Endou, Momoji Kubo, Akira Miyamoto,

and Atsumu Ozaki

 
15

Molecular Dynamics Simulation of Friction for Hydrocarbon Thin Films


Langmuir, 15 (1999) 7816-7821.


Hiroyuki Tamura, Muneo Yoshida, Kenichi Kusakabe, Chung Young-Mo,

Ryuji Miura, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee,

and Akira Miyamoto


16

Computational Studies on the Diffusion Behaviour of Alkylaromatics in Large Pore Zeolites


Topics in Catalysis, 9 (1999) 225-234.


Ramesh Ch. Deka, Rajappan Vetrivel, and Akira Miyamoto

 
17

Molecular Orbital Approach to the Electronic Structure of CdS Ultrafine Particles


Japanese Journal of Applied Physics, 38 (1999) 6107-6113.


Kiyohisa Okano, Toyoharu Hayashi, and Akira Miyamoto
18

A DFT Study on Clay-Cation-Water Interaction in Montmorillonite and Beidellite


Computational Materials Science, 14 (1999) 119-124.


Abhijit Chatterjee, Takeshi Iwasaki, Takeo Ebina, and Akira Miyamoto

 
19

Density Functional Study on the Transition State of Methane Activation over Ion-exchanged ZSM-5


ACS Symposium Series 721 (1999) 321-332.


Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi,
Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Ewa Broclawik,
and Akira Miyamoto

 
20

Activation of C-H and C-C Bond in the Cracking Reaction over Isomorphously Substituted ZSM-5 - A Density Functional Study


Proceedings of 12th International Zeolite Conference (1999) 489-496.


Abhijit Chatterjee, Takashi Iwasaki, Takeo Ebina, Hirotaka Tsuruya,
Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, and Akira Miyamoto