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A Computational Chemistry Study on Friction of h-MoS2. Part II. Friction Anisotropy

The journal of physical chemistry. B, 2010-12, Vol.114 (48), p.15832-15838

2010

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

International journal of hydrogen energy, 2011-02, Vol.36 (3), p.2221-2229

2011

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

Applied surface science, 2008-09, Vol.254 (23), p.7618-7621

2008

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

Journal of physical chemistry. C, 2009-05, Vol.113 (18), p.7723-7727

2009

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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, 2006-09, Vol.110 (35), p.17507-17511

2006

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

International journal of greenhouse gas control, 2009-09, Vol.3 (5), p.612-616

2009

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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

Applied surface science, 2011-10, Vol.257 (24), p.10503-10513

2011

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

Applied surface science, 2010-10, Vol.256 (24), p.7643-7652

2010

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

Applied surface science, 2008-09, Vol.254 (23), p.7929-7932

2008

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

Catalysis today, 2011-04, Vol.164 (1), p.9-15

2011

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

Surface science, 2009-10, Vol.603 (20), p.3049-3056

2009

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

Applied surface science, 2009-11, Vol.256 (4), p.976-979

2009

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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

Bioorganic & medicinal chemistry letters, 2006-11, Vol.16 (22), p.5917-5925

2006

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

Applied surface science, 2008-09, Vol.254 (23), p.7976-7979

2008

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

Japanese Journal of Applied Physics, 2011-04, Vol.50 (4), p.04DP06-04DP06-5

2011

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NH3 Adsorption on the Brönsted and Lewis Acid Sites of V2O5(010): A Periodic Density Functional Study

The journal of physical chemistry. B, 1999-06, Vol.103 (22), p.4701-4706

1999

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

Applied surface science, 2008-09, Vol.254 (23), p.7774-7776

2008

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Development and Application of Sintering Dynamics Simulation for Automotive Catalyst

Topics in catalysis, 2009-12, Vol.52 (13-20), p.1852-1855

2009

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

Applied surface science, 2008-09, Vol.254 (23), p.7955-7958

2008

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

Japanese Journal of Applied Physics, 2011-04, Vol.50 (4S), p.4

2011

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Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

Applied surface science, 2004-02, Vol.223 (1), p.188-195

2004

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

Japanese Journal of Applied Physics, 2011-04, Vol.50 (4), p.04DP05-04DP05-5

2011

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Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

Journal of the American Chemical Society, 2003-12, Vol.125 (52), p.16210-16212

2003

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

Topics in catalysis, 2009-06, Vol.52 (6-7), p.724-730

2009

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

Computers in biology and medicine, 2010-05, Vol.40 (5), p.498-508

2010

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A Computational Chemistry Study on Friction of h-MoS2. Part II. Friction Anisotropy

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

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

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

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

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

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

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

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

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

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

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

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

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

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

NH3 Adsorption on the Brönsted and Lewis Acid Sites of V2O5(010): A Periodic Density Functional Study

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

Development and Application of Sintering Dynamics Simulation for Automotive Catalyst

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

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

Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

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

Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

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

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

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