Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions

Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation

(2020) Sohvi Luukkonen et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure correction for solvation theories

(2020) Anton Robert et al.   JOURNAL OF CHEMICAL PHYSICS

Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory

(2020) Tsuyoshi Yamaguchi et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation

(2020) Daniel Borgis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient molecular density functional theory using generalized spherical harmonics expansions

(2017) Lu Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Salting-out effects by pressure-corrected 3D-RISM

(2016) Maksim Misin et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Solvation Free Energies Using Parameter-Free Solvent Models

(2016) Maksim Misin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular density functional theory for water with liquid-gas coexistence and correct pressure

(2015) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation free-energy pressure corrections in the three dimensional reference interaction site model

(2015) Volodymyr Sergiievskyi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

(2015) Maksim Misin et al.   JOURNAL OF CHEMICAL PHYSICS

Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory

(2014) Jia Fu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

(2014) Volodymyr P. Sergiievskyi et al.   Journal of Physical Chemistry Letters

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer

(2014) Dirk Gillespie   PHYSICAL REVIEW E

Molecular density functional theory of water describing hydrophobicity at short and long length scales

(2013) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

(2012) Maximilien Levesque et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

(2012) Daniel Borgis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extension of Marcus Picture for Electron Transfer Reactions with Large Solvation Changes

(2011) Rodolphe Vuilleumier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

(2010) Ekaterina L. Ratkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

(2010) David S Palmer et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

(2008) Jochen Blumberger   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY