The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients-Reference-Cited by-同舟云学术

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The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Published:2019-12-14 Issue:22 Volume:151 Page:224111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Stein Christopher J.¹²^ORCID,Herbert John M.³^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Department of Chemistry, University of California, Berkeley, California 94720, USA

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

3. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA

Funder

National Science Foundation

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5131020

Reference83 articles.

1. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

2. Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges

3. A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity

4. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

5. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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