C. A. Carpio

发表

Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

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

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations

Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, 2005 .

Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions

M. Koyama, S. Rauf, K. Sahu, 2010, Medicinal Chemistry Research.

A study of polymerization processes as investigated by integrated computational chemistry method

Momoji Kubo, Hideyuki Tsuboi, Michihisa Koyama, 2006 .

A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide

Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, 2006 .

Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

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

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling

M. Koyama, H. Tsuboi, A. Endou, 2007, Journal of molecular modeling.

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

M. Koyama, H. Tsuboi, A. Endou, 2006 .

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-phenylacrylamide

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation

Hiromi Sato, M. Koyama, H. Tsuboi, 2009 .

Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Combining Molecular Dynamics Simulation with a Graph Theoretical Approach to Study Protein Complex Flexibility

M. Koyama, H. Tsuboi, N. Hatakeyama, 2006 .

A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

19.3: Electronic Structure Calculation and QSPR Analysis of Eu2+‐doped Oxide Phosphors: Relationship between Emission Wavelength and Crystal Structure

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2010, Comput. Biol. Medicine.

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

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

An Evolving Automaton for RNA Secondary Structure Prediction

Michihisa Koyama, Momoji Kubo, Akira Miyamoto, 2006, The 2006 IEEE International Joint Conference on Neural Network Proceedings.

Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47phox, regulating NADPH oxidase activity

Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, 2006, Comput. Biol. Chem..

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

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level

M. Koyama, H. Tsuboi, N. Hatakeyama, 2010 .

Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Does Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide Occur at the Morpholine Ring? Quantum Mechanical and Molecular Dynamics Studies

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

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

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

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

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

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

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Development of porous structure simulator for multi-scale simulation of irregular porous catalysts

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Electronic structure and electrical conductivity of MgO protecting layer in plasma‐display panels: A tight‐binding quantum chemical study

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4 f Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

M. Koyama, H. Tsuboi, A. Endou, 2006 .

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

M. Koyama, H. Tsuboi, A. Endou, 2006 .

A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Development of Multiscale Simulator for Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study

M. Koyama, H. Tsuboi, A. Endou, 2008 .

Combinatorial Computational Chemistry Approach for Materials Design: Applications in DeNOx Catalysis, Fischer‐Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery.

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Development of Three-Dimensional Porous Structure Simulator for Optimizing Microstructure of SOFC Anode

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Interfacial properties of ZrO2 supported precious metal catalysts: A density functional study

M. Koyama, H. Tsuboi, A. Endou, 2006 .