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 …
Time dependent solvation: a new frontier for quantum mechanical continuum models
B Mennucci - Theoretical Chemistry Accounts, 2006 - Springer
In the last years solvation continuum models have been coupled with modern quantum
chemical calculations; this has permitted a detailed description of the electronic structure of …
chemical calculations; this has permitted a detailed description of the electronic structure of …
Selected features of the polarizable continuum model for the representation of solvation
J Tomasi - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The characteristics of a computational method addressing the description of solvent effects
are here presented in a concise way, by selecting for the presentation a topic of large …
are here presented in a concise way, by selecting for the presentation a topic of large …
Recent advances in the description of solvent effects with the polarizable continuum model
Publisher Summary This chapter presents a set of methods addressed to the study of
solvation problems at the quantum mechanical level with the use of polarizable continuum …
solvation problems at the quantum mechanical level with the use of polarizable continuum …
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 …
Polarizable continuum model
B Mennucci - Wiley Interdisciplinary Reviews: Computational …, 2012 - Wiley Online Library
The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …
years ago but still today it represents one of the most successful examples among …
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 …
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 …
[图书][B] Continuum solvation models in chemical physics: from theory to applications
B Mennucci, R Cammi - 2008 - books.google.com
This book covers the theory and applications of continuum solvation models. The main focus
is on the quantum-mechanical version of these models, but classical approaches and …
is on the quantum-mechanical version of these models, but classical approaches and …
Molecular properties in solution described with a continuum solvation model
The study of molecular systems in a condensed phase with quantum-mechanical tools
introduces problems not present in analogous studies on isolated molecules. Some of these …
introduces problems not present in analogous studies on isolated molecules. Some of these …