| 1 | Combinatoraial Computational Chemistry Approach to the Design of deNOx Catalysts
Yasunori Oumi, S. Salai Cheettu Ammal, Seiichi Takami, Momoji Kubo and Akira Miyamoto
|
| 2 | Tight-binding Molecular Dynamics Simulation on Silicon Plasma Oxidation
|
| 3 | Nonlinear Susceptibility of Second Harmonic Generation Corresponded to the Diamond(100) Surface Structures
Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, and Toshihiro Ando
|
| 4 | Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry
Akira Miyamoto, Yasushi Iyechika, and Takayoshi Maeda
|
| 5 | Periodic Density-Functional Study on Oxidation of Daimond(100) Surfaces
Akira Imamura, Mikka N.-Gammo, and Toshihiro Ando
|
| 6 | Tight-Binding Molecular Dynamics Study of Hydrogen Molecule inside Silicon Crystal
and Akira Miyamoto
|
| 7 | Comparative Investigation on the Adsorption Properties of Precious Metal Clusters toward NO: A Density Functional Study
Momoji Kubo, and Akira Miyamoto
|
| 8 | Homoepitaxial Growth Mechanism of ZnO(0001): Molecular-Dynamics Simulations
Akira Miyamoto, Masashi, Kawasaki, Mamoru Yoshimoto, and Hideomi Koinuma
|
| 9 | The Adsorption and Activation Properties of Precious Metal Clusters toward NO: A Density Functional Study
Akira Miyamoto, and Ewa Broclawik
|
| 10 | Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics
|
| 11 | Molecular Dynamics Studies of Surface Difference Effect on Gas Separation by Zeolite Membranes
Momoji Kubo, Rodion Belosludov, and Akira Miyamoto
|
| 12 | Structural Properties in LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory
|
| 13 | Molecular Dynamics Simulations of Adhesional Forces via Hydrocarbon Films
|
| 14 | Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces
|
| 15 | Potential Energy Surface and Dynamics of Pd/MgO(001) System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations
|
| 16 | Molecular Adsorption on Ultrafine Precious Metal Particles Studied by Density Functional Calculation
|
| 17 | Adsorption Properties of CH3OH on Al(111) and Fe(100) Surfaces: A Periodic First-Principles Investigation
Nourbosyn Zhanpeisov, and Akira Miyamoto
|
| 18 | Ab Initio Study for Si-H Bond Vibration on the Surface of Silicon Vacancy
and Akira Miyamoto
|
| 19 | Silicalite and Metallosilicate Surface Modeling and Density Functional Theory Studies of Surface Properties
|
| 20 | Computer-Aided Design of Novel Heterogeneous Catalysts - A Combinatorial Computational Chemistry Approach
Yasunori Oumi, S. Salai Chettu Ammal, Seiichi Takami, Momoji Kubo, and Akira Miyamoto
|
| 21 | Periodic Density Functional Study on Adsorption Properties of Organic Molecules on Clean Al(111) Surface
Rodion Belosloudov, Nourbosyn Zhanpeisov, and Akira Miyamoto
|
| 22 | Surface Stress in Thin Oxide Layer Made by Plasma Oxidation with Applying Positive Bias
and A. Miyamoto
|
| 23 | Active Site and Mechanism of the Selective Catalytic Reduction of NO by NH3 over V2O5: A Periodic First-Principles Study
|
| 24 | Development of Dual Ensemble Monte Carlo Program and Its Application to the CO2/N2 Separation
|
| 25 | Interaction between SiO2 Surface and Au Clusters Studied by Computational Chemistry
|
| 26 | First-Principle Study on Reactions of Diamond(100) Surfaces with Hydrogen and Methyl Radicals
|
| 27 | Investigation of Hydrogen Chemisorption on GaAs(111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation
Hisashi Seki, Seiichi Takami, Momoji Kubo, and Akira Miyamoto
|
| 28 | Chemical Interaction of NF3 with Si (Part-II): Density Functional Calculation Studies
and Fumio S. Ohuchi
|
| 29 | Combinatorial Computational Chemistry Approach to the Design of Catalysts
Seiichi Takami, Momoji Kubo, and Akira Miyamoto
|
| 30 | Combinatorial Computational Chemistry Approach to the Design of Metal Oxide Electronics Materials
Mamoru Yoshimoto, and Hideomi Koinuma
|