1

Combinatorial Computational Chemistry Approach of Tight-Binding Quantum Chemical Molecular Dynamics Method to the Design of the Automotive Catalysts


Applied Surface Science, 252 (2006) 2598-2602.


Yuki Ito, Changho Jung, Yi Luo, Michihisa Koyama, Akira Endou, Momoji Kubo, Akira Imamura, and Akira Miyamoto

 
2

Investigation of Charge Transfer and Structural Distortions during Photo-Induced Excitation of Cuprous Bis-2,9-Dimethyl-1,10-Phenanthroline Complex by Density Functional Theory


Journal of Organometallic Chemistry, 691 (2006) 551-556.


Xiaojing Wang, Chen Lv, Michihisa Koyama, Momoji Kubo, and Akira Miyamoto

 
3

The Acidic Properties of H-MeAlPO-5 (Me=Si, Ti, or Zr): A Periodic Density Functional Study


Journal of Molecular Catalysis A, 248 (2006) 181-184.


Mohamed Elanany, Daniel P. Vercauteren, Momoji Kubo, and Akira Miyamoto

 
4

Molecular Dynamics Study on the Activation Mechanism of p47phox in the Auto-Inhibited Form


The Journal of Computer Chemistry, Japan, 5 (2006) 81-92.


Yuko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo,

Carlos A. Del Carpio, Eiichiro Ichiishi, Masahiro Kohno, and Akira Miyamoto

 
5

Periodic Density Functional and Tight-Binding Quantum Chemical Molecular Dynamics Study of Catalytic Properties on γ-Al2O3 Supported Pt Catalysts


Applied Catalysis A, 305 (2006) 64-69.


Ryota Ishimoto, Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
6

Interfacial Properties of ZrO2 Supported Precious Metal Catalysts:
A Density Functional Study


Applied Catalysis A, 305 (2006) 102-109.


Changho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
7

Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation


Japanese Journal of Applied Physics, 45 (2006) 3137-3143.


Hideyuki Tsuboi, Hiroshi Setogawa, Michihisa Koyama, Akira Endou,

Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, and Akira Miyamoto
8

Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate


Japanese Journal of Applied Physics, 45 (2006) 2970-2974.


Tsuyoshi Masuda, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou,

Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

 
9

H-MOR: Density Functional Investigation for the Relative Strength of Bronsted Acid Sites and Dynamics Simulation of NH3 Protonation-Deprotonation


Journal of Molecular Catalysis A, 243 (2006) 1-7.


Mohamed Elanany, Daniel P. Vercauteren, Michihisa Koyama, Momoji Kubo, Parasuraman Selvam, Ewa Broclawik, and Akira Miyamoto

 
10

Different Support Effect of M/ZrO2 and M/CeO2 (M=Pd and Pt) Catalysts on CO Adsorption: A Periodic Density Functional Study


Catalysis Today, 111 (2006) 322-327.


Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

 
11

Hyperconjugation with Lone Pair of Morpholine Nitrogen Stabilizes Transition State for Phenyl Hydroxylation in CYP3A4 Metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl)ethyl]-3-phenylarcylamide


Chemical Physics Letters, 419 (2006) 523-527.


Abdul Rajjak Shaikh, Ewa Broclawik, Mohamed Ismael, Hideyuki Tsuboi,
Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

 
12

A Density Functional Investigation of Charge Transfer and Structural Distortions of Cuprous(I) Bis-Phenanthroline under Photo-Induced Excitation


Journal of Photochemistry and Photobiology A: Chemistry, 179 (2006) 149-155.


Xiaojing Wang, Wei Wang, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

 
13

Model First Principles Molecular Dynamics Study on the Fate of Vibrationally Excited States in Liquid Water


Molecular Physics, 104 (2006) 2093-2100.


Ewa Broclawik, Abdul R. Shaikh, Qiang Pei, Keiko Chiba, Yumiko Sasaki,
Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Kazuyoshi Akutsu,

Masahiro Hirota, Masayoshi Kitada, Hajime Hirata, and Akira Miyamoto
14

Molecular Dynamics Study on the Ligand Recognition by Tandem SH3 Domains of p47phox, Regulating NADPH Oxidase Activity


Computational Biology and Chemistry, 30 (2006) 303-312.


Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo,
Carlos A. Del Carpio, Ewa Broclawik, Eiichiro Ichiishi, Masahiro Kohno,

and Akira Miyamoto

 
15

Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method


The Journal of Physical Chemistry B, 110 (2006) 17507-17511.


Michihisa Koyama, Jun Hayakawa, Tasuku Onodera, Kosuke Ito, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

 
16

A Theoretical Study of the Effect of Eu Ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide


Japanese Journal of Applied Physics, 45 (2006) 5782-5785.


Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, and Akira Miyamoto

 
17

Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of Oxygen Reduction Reaction Catalyzed by Cobalt-Porphyrin Complex


Electrochemical and Solid-State Letters, 9 (2006) A490-A493.


Kota Kasahara, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

 
18

First-Principles Study on Proton Dissociation Properties of Fluorocarbon- and Hydrocarbon-Based Membrane in Low Humidified Condition


The Journal of Physical Chemistry B, 110 (2006) 17872-17877.


Michihisa Koyama, Kazunori Bada, Kenji Sasaki, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, and Akira Miyamoto

 
19

Computational Chemistry for Industrial Innovation


Reviews in Chemical Engineering, 22 (2006) 377-470.


Parasuraman Selvam, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto

 
20

Docking Studies on (Benzothiazole-2-yl) Acetonitrile Derivatives as c-Jun N-Terminal Kinase-3 (JNK3) Inhibitors


Bioorganic & Medicinal Chemistry Letters, 16 (2006) 5917-5925.


Abdul R. Shaikh, Mohamed Ismael, Hideyuki Tsuboi, Michihisa Koyama,
Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik,

and Akira Miyamoto

 
21

Combinatorial Computational Chemistry: First Principles Quantum Methods as a Tool for Industrial Innovations


Studies in Surface Science and Catalysis, 159 (2006) 9-16.


Ewa Broclawik, Agalya Govindasamy, Changho Jung, Chen Lv, Rado Raharintsalama, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo,

and Akira Miyamoto