1

Quantum Chemical Studies for Oxidation of Morpholine by Cytochrome P450

Journal of Inorganic Biochemistry, 103 (2009) 20-27.

Abdul Rajjak Shaikh, Riadh Sahnoun, Ewa Broclawik, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

 

2

Computational Evaluation of Electrical Conductivity on SiC and the Influence of Crystal Defects

Materials Science Forum, 600-603 (2009) 497-500.

Hideyuki Tsuboi, Megumi Kabasawa, Seika Ouchi, Miki Sato, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto

 

3

Multi-level Simulation Study of Crystal Growth and Defect Formation Processes in SiC

Materials Science Forum, 600-603 (2009) 131-134.

Hiromitsu Takaba, Ai Sagawa, Miki Sato, Seika Ouchi, Yuko Yoshida, Yukie Hayashi, Emi Sato, Kenji Inaba, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, and Akira Miyamoto

 

4

Simulation Study for HTCVD of SiC Using First-Principles Calculation and Thermo-Fluid Analysis

Materials Science Forum, 600-603 (2009) 47-50.

Yasuo Kitou, Emi Makino, Kenji Inaba, Norikazu Hosokawa, Hidehiko Hiramatsu, Jun Hasegawa, Shoichi Onda, Hideyuki Tsuboi, Hiromitsu Takaba, and Akira Miyamoto

 

5

Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics

Journal of Physical Chemistry C, 113 (2009) 7723-7727.

Md. Khorshed Alam, Farouq Ahmed, Katsuyoshi Nakamura, Ai Suzuki,
Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

 

6

An Electrical Conductivity Prediction Simulator based on TB-QCMD and KMC. System Development and Applications

Journal of Molecular Structure : Theochem, 903 (2009) 11-22. JUN 15

Hideyuki Tsuboi, Arnabhiram Chutia, Chen Lv, Zigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo Akira Miyamoto

 

7

Ultra Accelerated Quantum Chemical Molecular Dynamics Study On Ethylene Polymerization Reaction Using CpSiH2NHTiCl2 - Constrained Geometry Catalyst

Topics in Catalysis, 52 (2009) 724-730

Hema Malani, Shigekazu Hayashi, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa, Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

 

8

A DFT Study on the carbamates formation through the absorption of CO2 by AMP

International Journal of Greenhouse Gas Control, 3 (2009) 612-616. Sep

Mohamed Ismael, Riadh Sahnoun, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo,Carlos A. Del Carpio, Akira Miyamoto

 

9

A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach

Japanese Journal of Applied Physics, 48 (2009) 04C126. April

Akira Endou, Hiroaki Onuma, Hiromi Kikuchi, Itaru Yamashita, Kazumi Serizawa, Kenji Inaba, Ryo Sato, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, and Akira Miyamoto


10

Density Functional Studies on the Structure and Reverse Hydrogen Spillover in Au-6 Cluster Supported on Zeolite

Source: CATALYSIS LETTERS Volume: 131 Issue: 1-2 Pages: 155-159 Published: AUG 2009

Deka RC, Deka A, Miyamoto A

 

11

Enhanced Gas-Sensing Behaviour of Ru Doped SnO2 Surface: A Periodic Density Functional Approach

Journal of Physics and Chemistry of Solids, 70 (2009) 1248–1255.


Zhigang Zhu, Ramesh C. Deka, Arunabhiram Chutia, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

 

12

Dynamics of Hydrogen Spillover on Pt/g-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

Journal of Physical Chemistry C,. 113 (2009) 15676-15683.

Ahmed, Farouq; Alam, khorshed; SUZUKI, AI; KOYAMA, MICHIHISA; TSUBOI, HIDEYUKI; Hatakeyama, Nozomu; Endou, A.; Takaba, Hiromitsu; Del Carpio, Carlos A; Kubo, Momoji; MIYAMOTO, AKIRA

 

13

408. Multi-Scale Theoretical Study of Support Effect on Sintering Dynamics of Pt

Surface Science 603 (2009) 3049-3056. Oct.

Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Hideyuki Tsuboi, Nozomu, Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto


14

Development of a Multi-Scale Electromigration Simulator Based on a Combination of UA-QCMD and KMC Methods. Application to Cu Interconnects Lifetime Simulation

Japanese Journal of Applied Physics, 48(04C020) (2009) 1-6.


Hideyuki Tsuboi, Asami Kato, Hiromi Sato, Humie Hasekura, Saori Oda, Arnubhiram Chutia, Chen Lv, Zigang Zhu, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo and Akira Miyamoto


15

Development and Application of Sintering Dynamics Simulation for Automotive Catalyst

Topics In Catalysis, 52 (2009) 1852-1855. July 18, 2009


Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto


16

Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties: A Computational Chemistry Study

Applied Surface Science, 256 (2009) 976-979.

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto


17

A Computational Chemistry Study on Friction of h-MoS2 Part I: Mechanism of Single Sheet Lubrication

The Journal of Physical Chemistry B, 113 (2009) 16526-16536.

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz; Jean-Michel Martin , Akira Miyamoto

18

Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces

 

Japanese Journal of the Applied Physics 48 (2009) 04C145

 

Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Masaki Kitagaki, Itaru Yamashita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

19

Comprehensive Model for Fuel Cell Exergetic Performance Which Includes Both ASR and Electronic Shorting

 

ECS Transactions Vol17(2009)139-148

 

M. C. Williams and A.Virkar, K. Yamaji, T. Horita, H. Yokokawa,A. Miyamoto and M. Koyama

20

Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells

 

Japanese Journal of the Applied Physics 48 (2009) 04C166

 

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

21

A Graph Theoretical Approach for Assessing Bio-Macromolecular Complex Structural Stability

 

Journal of Molecular Modeling 15 (2009) 1349-1370

 

Carlos A. Del Carpio, Mihai Iulian Florea, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Eiichiro Ichiishi, Akira Miyamoto