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

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

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

2017 ◽  
Vol 147 (16) ◽  
pp. 161716 ◽  
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

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

2014 ◽  
Vol 5 (11) ◽  
pp. 1935-1942 ◽  
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

Solvation Free Energies in Subsystem Density Functional Theory

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

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

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

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

2013 ◽  
Vol 20 (9) ◽  
pp. 092703 ◽  
Author(s):  
Cong Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
Equation Of State ◽  
Density Functional ◽  
Functional Theory ◽  
Wide Range ◽  
Range Equation

scholarly journals 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

2014 ◽  
Vol 140 (13) ◽  
pp. 134707 ◽  
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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