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