Results 281 to 290 of about 9,026,292 (300)

Prediction of Absolute Solvation Free Energies Using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Journal of Chemical Theory and Computation, 2010
Woody Sherman, Yujie Wu, Wolfgang Damm
exaly  

Solvation Free Energy

2004
openaire   +1 more source

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide

Journal of Physical Chemistry B, 2007
Christopher Cramer, Donald Truhlar
exaly  

A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model

Journal of Chemical Physics, 1997
Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi   +2 more
exaly  

A NOVEL ALGORITHM OF SOLVATION FREE ENERGY CALCULATION

2015
openaire   +1 more source

Modeling Free Energies of Solvation and Transfer

1998
David J. Giesen, Candee C. Chambers, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar   +4 more
openaire   +1 more source

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, 2005
Christopher Cramer, Donald Truhlar
exaly  

Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents

Journal of Physical Chemistry A, 2020
Kai Leonhard, Leif C Kröger, Simon Müller   +2 more
exaly  

Disassembling Solvation Free Energies Into Local Contributions—Toward a Microscopic Understanding of Solvation Processes

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2019
Matthias Heyden
exaly  

The Electrode Potentials and the Free Energy of Solvation

The Journal of Physical Chemistry, 1925
openaire   +1 more source