Continuum solvation model for infinite periodic systems

Maurizio COSSI

doi:10.1016/j.cplett.2003.11.108

Continuum solvation model for infinite periodic systems

Maurizio COSSI

Dipartimento di Scienze e Innovazione Tecnologica

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

A new formulation of the conductor-like polarizable continuum model is presented, to extend this approach to infinite periodic systems. Solutes with one-dimensional (polymers) and two-dimensional (surfaces) periodicity can be described. The procedure is based on a reformulation of the Coulomb sum, expressing the mutual interaction between the apparent solvation charges, that allows one to separate the contribution of each solvation charge; the reliability of such formulation has been tested on some simple model systems.

Lingua originale	Inglese
pagine (da-a)	179-184
Numero di pagine	6
Rivista	Chemical Physics Letters
Volume	384
Numero di pubblicazione	1-3
DOI	https://doi.org/10.1016/j.cplett.2003.11.108
Stato di pubblicazione	Pubblicato - 2004

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10.1016/j.cplett.2003.11.108

http://hdl.handle.net/11579/16594

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title = "Continuum solvation model for infinite periodic systems",

abstract = "A new formulation of the conductor-like polarizable continuum model is presented, to extend this approach to infinite periodic systems. Solutes with one-dimensional (polymers) and two-dimensional (surfaces) periodicity can be described. The procedure is based on a reformulation of the Coulomb sum, expressing the mutual interaction between the apparent solvation charges, that allows one to separate the contribution of each solvation charge; the reliability of such formulation has been tested on some simple model systems.",

author = "Maurizio COSSI",

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journal = "Chemical Physics Letters",

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AU - COSSI, Maurizio

PY - 2004

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N2 - A new formulation of the conductor-like polarizable continuum model is presented, to extend this approach to infinite periodic systems. Solutes with one-dimensional (polymers) and two-dimensional (surfaces) periodicity can be described. The procedure is based on a reformulation of the Coulomb sum, expressing the mutual interaction between the apparent solvation charges, that allows one to separate the contribution of each solvation charge; the reliability of such formulation has been tested on some simple model systems.

AB - A new formulation of the conductor-like polarizable continuum model is presented, to extend this approach to infinite periodic systems. Solutes with one-dimensional (polymers) and two-dimensional (surfaces) periodicity can be described. The procedure is based on a reformulation of the Coulomb sum, expressing the mutual interaction between the apparent solvation charges, that allows one to separate the contribution of each solvation charge; the reliability of such formulation has been tested on some simple model systems.

UR - https://iris.uniupo.it/handle/11579/16594

U2 - 10.1016/j.cplett.2003.11.108

DO - 10.1016/j.cplett.2003.11.108

M3 - Article

SN - 0009-2614

VL - 384

SP - 179

EP - 184

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Continuum solvation model for infinite periodic systems

Abstract

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