Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

Johannes Eller; Tanja Matzerath; Thijs van Westen; Joachim Gross

doi:10.1063/5.0051201

Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

The Journal of Chemical Physics ◽

10.1063/5.0051201 ◽

2021 ◽

Vol 154 (24) ◽

pp. 244106

Author(s):

Johannes Eller ◽

Tanja Matzerath ◽

Thijs van Westen ◽

Joachim Gross

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Free Energies ◽

Polar Solvents ◽

Functional Theory ◽

Solvation Free Energies

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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

The Journal of Chemical Physics ◽

10.1063/1.4994912 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161716 ◽

Cited By ~ 26

Author(s):

Timothy T. Duignan ◽

Marcel D. Baer ◽

Gregory K. Schenter ◽

Chistopher J. Mundy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Hard Spheres ◽

Free Energies ◽

Functional Theory ◽

Solvation Free Energies ◽

Charged Hard Spheres

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SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Journal of Chemical Theory and Computation ◽

10.1021/ct050164b ◽

2005 ◽

Vol 1 (6) ◽

pp. 1133-1152 ◽

Cited By ~ 288

Author(s):

Casey P. Kelly ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Clusters ◽

Continuum Solvation ◽

Free Energies ◽

Solvation Model ◽

Functional Theory ◽

Aqueous Solvation ◽

Solvation Free Energies ◽

Solute Water

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

The Journal of Physical Chemistry Letters ◽

10.1021/jz500428s ◽

2014 ◽

Vol 5 (11) ◽

pp. 1935-1942 ◽

Cited By ~ 49

Author(s):

Volodymyr P. Sergiievskyi ◽

Guillaume Jeanmairet ◽

Maximilien Levesque ◽

Daniel Borgis

Keyword(s):

Density Functional Theory ◽

Molar Volume ◽

Partial Molar Volume ◽

Density Functional ◽

Fast Computation ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Solvation Free Energies

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Solvation Free Energies in Subsystem Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00864 ◽

2022 ◽

Author(s):

Moritz Bensberg ◽

Paul L. Türtscher ◽

Jan P. Unsleber ◽

Markus Reiher ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Free Energies ◽

Functional Theory ◽

Solvation Free Energies

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Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

The Journal of Chemical Physics ◽

10.1063/5.0057506 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024117

Author(s):

Daniel Borgis ◽

Sohvi Luukkonen ◽

Luc Belloni ◽

Guillaume Jeanmairet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Bridge Functional

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High-Pressure Adsorption of Supercritical Gases on Activated Carbons: An Improved Approach Based on the Density Functional Theory and the Bender Equation of State

Langmuir ◽

10.1021/la030119w ◽

2003 ◽

Vol 19 (20) ◽

pp. 8349-8357 ◽

Cited By ~ 27

Author(s):

E. A. Ustinov ◽

D. D. Do

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Equation Of State ◽

Density Functional ◽

Activated Carbons ◽

Functional Theory ◽

The Density Functional Theory ◽

High Pressure Adsorption

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Wide range equation of state for fluid hydrogen from density functional theory

Physics of Plasmas ◽

10.1063/1.4821839 ◽

2013 ◽

Vol 20 (9) ◽

pp. 092703 ◽

Cited By ~ 22

Author(s):

Cong Wang ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Functional Theory ◽

Wide Range ◽

Range Equation

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A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

Physics of Plasmas ◽

10.1063/1.5026045 ◽

2018 ◽

Vol 25 (6) ◽

pp. 060702 ◽

Cited By ~ 2

Author(s):

J.-F. Danel ◽

L. Kazandjian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Equation Of State ◽

Radial Distribution ◽

Density Functional ◽

Scaling Law ◽

Distribution Functions ◽

Radial Distribution Functions ◽

Functional Theory ◽

Simple Scaling

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Comparative density functional theory study on the relative gas phase enthalpies and free energies of formation for the mono- through hepta-halogenated (X=F, Cl, Br) anthraquinones

Nature Precedings ◽

10.1038/npre.2010.5153.1 ◽

2010 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Energies ◽

Functional Theory

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Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations

The Journal of Chemical Physics ◽

10.1063/1.4869996 ◽

2014 ◽

Vol 140 (13) ◽

pp. 134707 ◽

Cited By ~ 21

Author(s):

Carine Malheiro ◽

Bruno Mendiboure ◽

Frédéric Plantier ◽

Felipe J. Blas ◽

Christelle Miqueu

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Density Functional ◽

Functional Theory ◽

Weighted Density ◽

Confined Media

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