Calculation of the Gibbs free energy of solvation and dissociation of HCl in watervia Monte Carlo simulations and continuum solvation models
Abstract
The Gibbs free energy of solvation and dissociation of
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* Corresponding authors
a
Laboratoire des Sciences du Climat et de l'Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette CEDEX, France
E-mail:
matthew.mcgrath@lsce.ipsl.fr
b Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
c Physical and Life Sciences Directorate, Lawrence Livermore National Livermore, California 94550, USA
d Department of Chemistry, University of Dschang, B.P. 67, Dschang, Cameroon
e Laboratoire Subatech, 4 rue Alfred Kastler, La Chantrerie BP 20722, 44307 Nantes CEDEX 3, France
f Physical Sciences Division, Pacific Northwest National Livermore, P.O. Box 999, Richland, Washington 99352, USA
g Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455, USA
The Gibbs free energy of solvation and dissociation of
M. J. McGrath, I-F. W. Kuo, B. F. Ngouana W., J. N. Ghogomu, C. J. Mundy, A. V. Marenich, C. J. Cramer, D. G. Truhlar and J. I. Siepmann, Phys. Chem. Chem. Phys., 2013, 15, 13578 DOI: 10.1039/C3CP51762D
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