Continuous surface charge polarizable continuum models of solvation. I. General formalism
G Scalmani, MJ Frisch - The Journal of chemical physics, 2010 - pubs.aip.org
Continuum solvation models are appealing because of the simplified yet accurate
description they provide of the solvent effect on a solute, described either by quantum …
description they provide of the solvent effect on a solute, described either by quantum …
Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries
B Mennucci, J Tomasi - The Journal of chemical physics, 1997 - pubs.aip.org
In continuum solvation models the definition of a cavity that embeds the solute molecule
leads to problems related to the portion of solute's electronic charge lying outside its …
leads to problems related to the portion of solute's electronic charge lying outside its …
Polarizable dielectric model of solvation with inclusion of charge penetration effects
An approximate method, recently proposed to include in continuum solvation models the
effects of electronic charge lying outside the solute cavity, has been adapted and …
effects of electronic charge lying outside the solute cavity, has been adapted and …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
In the half past century the development of powerful quantum mechanical methods for the
study of chemical processes involving isolated molecules has known an impressive …
study of chemical processes involving isolated molecules has known an impressive …
Perspective: Polarizable continuum models for quantum-mechanical descriptions
F Lipparini, B Mennucci - The Journal of chemical physics, 2016 - pubs.aip.org
Polarizable continuum solvation models are nowadays the most popular approach to
describe solvent effects in the context of quantum mechanical calculations. Unexpectedly …
describe solvent effects in the context of quantum mechanical calculations. Unexpectedly …
Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models
AW Lange, JM Herbert - Chemical Physics Letters, 2011 - Elsevier
Discretization of the integral equations that define widely-used 'polarizable
continuum'solvation models fails to preserve certain properties of the integral operators …
continuum'solvation models fails to preserve certain properties of the integral operators …
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
We have implemented an efficient version of the polarizable continuum solvation model in
the GAUSSIAN94 package. This version exploits a new definition of surface elements area …
the GAUSSIAN94 package. This version exploits a new definition of surface elements area …
A variational formulation of the polarizable continuum model
Continuum solvation models are widely used to accurately estimate solvent effects on
energy, structural and spectroscopic properties of complex molecular systems. The …
energy, structural and spectroscopic properties of complex molecular systems. The …
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the …
R Cammi, J Tomasi - Journal of computational chemistry, 1995 - Wiley Online Library
We present a formal and numerical comparison between the iterative and matrix‐inversion
approaches of the polarizable continuum model. The formal analysis shows completely the …
approaches of the polarizable continuum model. The formal analysis shows completely the …