,
volume 1
,
issue 2
,
pages 153-163
The electrostatic potential: an overview
1
Department of Chemistry, University of New Orleans, New Orleans, LA, USA
|
2
CleveTheoComp, Cleveland, OH, USA
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Publication type: Journal Article
Publication date: 2011-02-18
scimago Q1
wos Q1
SJR: 4.501
CiteScore: 38.1
Impact factor: 27.0
ISSN: 17590876, 17590884
DOI:
10.1002/wcms.19
Materials Chemistry
Biochemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Mathematics
Abstract
The electrostatic potential V(r) that is created by a system of nuclei and electrons is formulated directly from Coulomb's law and is a physical observable, which can be determined both experimentally and computationally. When V(r) is evaluated in the outer regions of a molecule, it shows how the latter is ‘seen’ by an approaching reactant, and thus is a useful guide to the molecule's reactive behavior, especially in noncovalent interactions. However, V(r) is a fundamental property of a system, the significance of which goes beyond its role in reactivity. For example, the energy of an atom or molecule can be expressed rigorously in terms of the electrostatic potentials at its nuclei. These and other features of V(r) are discussed in this overview. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 153‐163 DOI: 10.1002/wcms.19
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Murray J. S., Politzer P. The electrostatic potential: an overview // Wiley Interdisciplinary Reviews: Computational Molecular Science. 2011. Vol. 1. No. 2. pp. 153-163.
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Murray J. S., Politzer P. The electrostatic potential: an overview // Wiley Interdisciplinary Reviews: Computational Molecular Science. 2011. Vol. 1. No. 2. pp. 153-163.
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TY - JOUR
DO - 10.1002/wcms.19
UR - https://doi.org/10.1002/wcms.19
TI - The electrostatic potential: an overview
T2 - Wiley Interdisciplinary Reviews: Computational Molecular Science
AU - Murray, Jane S.
AU - Politzer, P.
PY - 2011
DA - 2011/02/18
PB - Wiley
SP - 153-163
IS - 2
VL - 1
SN - 1759-0876
SN - 1759-0884
ER -
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@article{2011_Murray,
author = {Jane S. Murray and P. Politzer},
title = {The electrostatic potential: an overview},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
year = {2011},
volume = {1},
publisher = {Wiley},
month = {feb},
url = {https://doi.org/10.1002/wcms.19},
number = {2},
pages = {153--163},
doi = {10.1002/wcms.19}
}
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MLA
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Murray, Jane S., and P. Politzer. “The electrostatic potential: an overview.” Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 1, no. 2, Feb. 2011, pp. 153-163. https://doi.org/10.1002/wcms.19.