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A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164123-164123

2019

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Cooperative Catalysis of Noncompatible Catalysts through Compartmentalization: Wacker Oxidation and Enzymatic Reduction in a One-Pot Process in Aqueous Media

Angewandte Chemie (International ed.), 2015-04, Vol.54 (15), p.4488-4492

International ed. in English, 2015

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Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164102-164102

2020

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Theoretical and computational methodologies for understanding coordination self-assembly complexes

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (21), p.14659-14671

2023

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Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding

The Journal of chemical physics, 2021-04, Vol.154 (14), p.144107-144107

2021

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Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material

Journal of physical chemistry. C, 2017-09, Vol.121 (37), p.20067-20074

2017

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A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054126-054126

2020

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A modern solvation theory: quantum chemistry and statistical chemistry

Physical chemistry chemical physics : PCCP, 2013-05, Vol.15 (2), p.745-7465

Sato, Hirofumi

2013

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Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation

The Journal of chemical physics, 2021-04, Vol.154 (15), p.154504-154504

2021

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Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (8), p.4569-4579

2021

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Dynamics theory for molecular liquids based on an interaction site model

Physical chemistry chemical physics : PCCP, 2017-10, Vol.19 (41), p.27917-27929

2017

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Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

Journal of physics. Condensed matter, 2017-06, Vol.29 (21), p.215701-215701

2017

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A Catalytic Alkylation of Ketones via sp3 C-H Bond Activation

Journal of organic chemistry, 2023-05, Vol.88 (10), p.6333-6346

2023

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Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases

The Journal of chemical physics, 2017-04, Vol.146 (15), p.154101-154101

2017

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A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (12), p.6341-6347

2019

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A theory of diffusion controlled reactions in polyatomic molecule system

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194502-194502

2016

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Coordination Self‐Assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self‐Assembly

Chemical record, 2021-03, Vol.21 (3), p.443-459

2021

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Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

Journal of computational chemistry, 2018-07, Vol.39 (20), p.1491-1497

2018

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Roles of the ClC chloride channel CLH-1 in food-associated salt chemotaxis behavior of C. elegans

eLife, 2021-01, Vol.10

2021

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A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M 12 L 24 ] 24

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.866-877

2021

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A reaction model on the self-assembly process of octahedron-shaped coordination capsules

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (31), p.20338-20342

2017

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A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach

Journal of computational chemistry, 2019-01, Vol.40 (1), p.279-285

2019

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Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complex

Journal of computational chemistry, 2020-10, Vol.41 (26), p.2240-2250

2020

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SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4965-4973

2019

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Oxidation of isomaltose, gentiobiose, and melibiose by membrane-bound quinoprotein glucose dehydrogenase from acetic acid bacteria

Bioscience, biotechnology, and biochemistry, 2020-03, Vol.84 (3), p.507-517

2020

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A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations

Cooperative Catalysis of Noncompatible Catalysts through Compartmentalization: Wacker Oxidation and Enzymatic Reduction in a One-Pot Process in Aqueous Media

Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

Theoretical and computational methodologies for understanding coordination self-assembly complexes

Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding

Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material

A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons

A modern solvation theory: quantum chemistry and statistical chemistry

Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation

Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products

Dynamics theory for molecular liquids based on an interaction site model

Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

A Catalytic Alkylation of Ketones via sp3 C-H Bond Activation

Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases

A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands

A theory of diffusion controlled reactions in polyatomic molecule system

Coordination Self‐Assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self‐Assembly

Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

Roles of the ClC chloride channel CLH-1 in food-associated salt chemotaxis behavior of C. elegans

A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M 12 L 24 ] 24

A reaction model on the self-assembly process of octahedron-shaped coordination capsules

A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach

Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complex

SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction

Oxidation of isomaltose, gentiobiose, and melibiose by membrane-bound quinoprotein glucose dehydrogenase from acetic acid bacteria

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