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

Department of Science and Technological Innovation

Research output: Contribution to journal › Article › 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.

Original language	English
Pages (from-to)	179-184
Number of pages	6
Journal	Chemical Physics Letters
Volume	384
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2003.11.108
Publication status	Published - 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",

year = "2004",

doi = "10.1016/j.cplett.2003.11.108",

language = "English",

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T1 - Continuum solvation model for infinite periodic systems

AU - COSSI, Maurizio

PY - 2004

Y1 - 2004

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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