H. Tsuboi

发表

Restoration of p53–DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach

C. Del Carpio, S. Rauf, K. Sahu, 2012, Medicinal Chemistry Research.

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

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

Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on

Hideyuki Tsuboi, Akira Endou, Akira Miyamoto, 2011 .

Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

M. Koyama, H. Tsuboi, A. Miyamoto, 2005 .

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

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

Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors.

C. Del Carpio, M. Koyama, H. Tsuboi, 2006, Bioorganic & medicinal chemistry letters.

COMPUTATIONAL CHEMISTRY FOR INDUSTRIAL INNOVATION

C. Del Carpio, M. Koyama, H. Tsuboi, 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.

Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (1 1 1) surface by a quantum chemical molecular dynamics

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2—Constrained Geometry Catalyst

C. Del Carpio, M. Koyama, H. Tsuboi, 2009 .

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 .

Effects of Optical Confinement in Textured Antireflection Coating using ZnO Films for Solar Cells

Yutaka Hayashi, Hideyuki Tsuboi, Y. Hayashi, 1992 .

A computational chemistry study on friction of h-MoS(2). Part I. Mechanism of single sheet lubrication.

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009, The journal of physical chemistry. B.

A computational chemistry study on friction of h-MoS₂. Part II. Friction anisotropy.

H. Tsuboi, N. Hatakeyama, A. Endou, 2010, The journal of physical chemistry. B.

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 .

Microspectroscopic reflectance measurements of textured polycrystalline Si solar cells by scanning spectroreflectometer

H. Tsuboi, K. Katori, F. Nagamine, 1992 .

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

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

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

Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

M. Koyama, H. Tsuboi, A. Miyamoto, 2005 .

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

H. Tsuboi, H. Takaba, A. Miyamoto, 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 .

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave

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

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 .

Combinatorial computational chemistry : first principles quantum methods as a tool for industrial innovations

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

Quantum chemical studies for oxidation of morpholine by Cytochrome P450.

C. Del Carpio, M. Koyama, H. Tsuboi, 2009, Journal of inorganic biochemistry.

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

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

Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization

H. Tsuboi, H. Takaba, A. Miyamoto, 2013 .

Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate–Iron Oxide Reaction

C. Del Carpio, M. Koyama, H. Tsuboi, 2008 .

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

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

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+‐doped phosphors

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

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 .

Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

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 .

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Xiaojing Wang, M. Koyama, H. Tsuboi, 2005 .

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..

Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation

H. Tsuboi, N. Hatakeyama, H. Takaba, 2012 .

Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study

H. Tsuboi, N. Hatakeyama, H. Takaba, 2011 .

Multi-scale theoretical study of support effect on sintering dynamics of Pt

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

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 .

Local electronic and electrical properties of functionalized graphene nano flakes

H. Tsuboi, H. Takaba, A. Miyamoto, 2011 .

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 .

Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst

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

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

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multi-scale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method

H. Tsuboi, N. Hatakeyama, H. Takaba, 2012 .

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

T. Masuda, M. Koyama, H. Tsuboi, 2006 .

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

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

Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process

T. Masuda, M. Koyama, H. Tsuboi, 2005 .

Influence of surface chemistry on the electronic properties of graphene nanoflakes

H. Tsuboi, F. Cimpoesu, A. Chutia, 2010, 1005.5199.

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

C. Del Carpio, M. Koyama, H. Tsuboi, 2008 .

An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

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 the reaction time accelerating molecular dynamics method for simulation of chemical reaction

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2008 .

Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers

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

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 .

Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics

M. Koyama, H. Tsuboi, A. Miyamoto, 2004 .

Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

C. Del Carpio, M. Koyama, H. Tsuboi, 2007, Combinatorial chemistry & high throughput screening.

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 .

Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

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

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

Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study

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

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

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

Porosity and Pt content in the catalyst layer of PEMFC: effects on diffusion and polarization characteristics

H. Tsuboi, N. Hatakeyama, H. Takaba, 2010, International Journal of Electrochemical Science.

Robotic path planning and protein complex modeling considering low frequency intra-molecular loop and domain motions.

Pei Qiang, Hideyuki Tsuboi, Michihisa Koyama, 2006, Genome informatics. International Conference on Genome Informatics.

Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers

Kazuki Akamatsu, H. Tsuboi, N. Hatakeyama, 2012 .

Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations

Kazuki Akamatsu, H. Tsuboi, N. Hatakeyama, 2012 .

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 .

First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditions.

C. Del Carpio, M. Koyama, H. Tsuboi, 2006, The journal of physical chemistry. B.

Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study

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

Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method.

C. Del Carpio, M. Koyama, H. Tsuboi, 2006, The journal of physical chemistry. B.