Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme-Reference-Cited by-同舟云学术

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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Published:2019-12-30 Issue:9 Volume:41 Page:922-939
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Garcia‐Ratés Miquel¹^ORCID,Neese Frank¹

Affiliation:

1. Max‐Planck‐Institut für Kohlenforschung Mülheim an der Ruhr Germany

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26139

Reference52 articles.

1. Continuum Solvation Models in Chemical Physics

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

3. Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

4. 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

5. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

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