Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models-Reference-Cited by-同舟云学术

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

Published:2016 Issue:46 Volume:18 Page:31850-31861
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Steinmann Stephan N.¹²³⁴⁵^ORCID,Sautet Philippe¹²³⁴⁵,Michel Carine¹²³⁴⁵

Affiliation:

1. Univ Lyon

2. Ecole Normale Supérieure de Lyon

3. CNRS Université Lyon 1

4. Laboratoire de Chimie UMR 5182

5. Lyon

Abstract

A strategy based on molecular mechanics free energy of perturbation, seeded by quantum mechanics, is presented to take solvation energies into account in the context of periodic, solid–liquid interfaces.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04094B

Reference66 articles.

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4. A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)

5. C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

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