Lista de obras -

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

artículo científico publicado el 9 de febrero de 2012

A Simple Model of Planar Membrane: An Integral Equation Investigation

artículo científico publicado en 2018

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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

A modern solvation theory: quantum chemistry and statistical chemistry ⬇️

artículo científico publicado el 23 de abril de 2013

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

artículo científico publicado el 14 de julio de 2012

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

artículo científico publicado en 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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 28 de junio de 2012

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

artículo científico publicado el 28 de diciembre de 2011

Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid ⬇️

artículo científico publicado el 22 de mayo de 2013

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

artículo científico publicado en 2021

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

artículo científico publicado el 21 de julio de 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

artículo científico publicado en 2019

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 22 de febrero de 2012

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

artículo científico publicado en 2017

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

artículo científico publicado el 10 de febrero de 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)]

artículo científico publicado en 2020

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

artículo científico publicado el 19 de agosto de 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado el 19 de noviembre de 2010

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

artículo científico publicado en 2017

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

artículo científico publicado el 11 de agosto de 2011

Theoretical study on ionization process in aqueous solution ⬇️

artículo científico publicado el 14 de abril de 2012

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

artículo científico publicado en 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

artículo científico publicado en 2020

Lista de obras de

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

A Simple Model of Planar Membrane: An Integral Equation Investigation

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

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

A modern solvation theory: quantum chemistry and statistical chemistry ⬇️

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

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

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

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

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

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

Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid ⬇️

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

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

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

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

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

Extraction of local spin-coupled states by second quantized operators

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

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

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

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

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

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)]

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

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

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

Self-Assembly Processes of Octahedron-Shaped Pd6L4 Cages

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

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

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

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

Theoretical study on ionization process in aqueous solution ⬇️

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

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

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