List of works - Hirofumi Sato

3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes ⬇️

scientific article published on February 9, 2012

A Simple Model of Planar Membrane: An Integral Equation Investigation

scientific article published on 05 November 2018

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

scientific article published on 01 October 2019

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

scientific article published on 09 October 2018

A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids ⬇️

scientific article published on July 14, 2012

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

scientific article published on 01 August 2020

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 [M12L24]24

scientific article published on 27 October 2020

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

scientific article published on 07 December 2018

A theory for time-dependent solvation structure near solid-liquid interface ⬇️

scientific article published on June 28, 2012

A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface ⬇️

scientific article published on December 28, 2011

An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine

scientific article published on 11 June 2021

An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution ⬇️

scientific article published on July 21, 2012

DFT+U in Dudarev's formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments

scientific article published on 01 July 2019

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

scientific article published on 01 October 2020

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

scientific article published on 29 July 2020

Extraction of local spin-coupled states by second quantized operators

scientific article published in 2022

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

scientific article published in April 2017

Navigated Self-Assembly of a Pd2L4 Cage by Modulation of an Energy Landscape under Kinetic Control

scientific article published on 09 December 2019

Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation ⬇️

scientific article published on February 22, 2012

Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach

scientific article published on 27 March 2017

Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level ⬇️

scientific article published on February 10, 2012

Publisher's Note: "A polarizable molecular dynamics method for electrode-electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons" [J. Chem. Phys. 153, 054126 (2020)]

scientific article published on 01 September 2020

RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution ⬇️

scientific article published on August 19, 2010

Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects.

scientific article published on 27 March 2017

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

scientific article published on 27 August 2019

Self-Assembly Processes of Octahedron-Shaped Pd6L4 Cages

scientific article published on 11 February 2019

Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks

scientific article published on 05 October 2018

Solvation structure of coronene–transition metal complex: a RISM-SCF study ⬇️

scientific article published on November 19, 2010

Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries.

scientific article published on 11 May 2017

Theoretical study on aquation reaction of cis-platin complex: RISM–SCF–SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics ⬇️

scientific article published on August 11, 2011

Theoretical study on ionization process in aqueous solution ⬇️

scientific article published on April 14, 2012

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

scientific article published on 31 March 2018

Towards kinetic control of coordination self-assembly: a case study of a Pd3L6 double-walled triangle to predict the outcomes by a reaction network model

scientific article published on 17 November 2020

Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor-bridge-acceptor systems

scientific article published on 01 June 2020

List of works by Hirofumi Sato