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Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Sofie Van Damme UGent, Patrick Bultinck UGent and Stijn Fias UGent (2009) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 5(2). p.334-340
abstract
It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
keyword
DIOXINS, MOMENTS, MOLECULES, DENSITY
journal title
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
J. Chem. Theory Comput.
volume
5
issue
2
pages
334 - 340
Web of Science type
Article
Web of Science id
000263480700010
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
4.804 (2009)
JCR rank
2/33 (2009)
JCR quartile
1 (2009)
ISSN
1549-9618
DOI
10.1021/ct800394q
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
id
515255
handle
http://hdl.handle.net/1854/LU-515255
date created
2009-03-06 14:02:52
date last changed
2013-09-17 10:49:00
@article{515255,
  abstract     = {It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.},
  author       = {Van Damme, Sofie and Bultinck, Patrick and Fias, Stijn},
  issn         = {1549-9618},
  journal      = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  keyword      = {DIOXINS,MOMENTS,MOLECULES,DENSITY},
  language     = {eng},
  number       = {2},
  pages        = {334--340},
  title        = {Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges},
  url          = {http://dx.doi.org/10.1021/ct800394q},
  volume       = {5},
  year         = {2009},
}

Chicago
Van Damme, Sofie, Patrick Bultinck, and Stijn Fias. 2009. “Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.” Journal of Chemical Theory and Computation 5 (2): 334–340.
APA
Van Damme, Sofie, Bultinck, P., & Fias, S. (2009). Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(2), 334–340.
Vancouver
1.
Van Damme S, Bultinck P, Fias S. Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2009;5(2):334–40.
MLA
Van Damme, Sofie, Patrick Bultinck, and Stijn Fias. “Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5.2 (2009): 334–340. Print.