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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck UGent, Patrick Bultinck UGent, Michel Waroquier UGent and Paul W Ayers (2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
atoms in molecules, density matrix, energy partitioning, INTERACTING QUANTUM ATOMS, COUPLED-CLUSTER SINGLES, LOCAL KINETIC-ENERGY, FUNCTIONAL THEORY, POPULATION ANALYSIS, 2-ELECTRON INTEGRATIONS, PERTURBATION-THEORY, TOPOLOGICAL THEORY, CHARGE-DENSITIES, VALENCE INDEXES
journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
J. Comput. Chem.
volume
32
issue
16
pages
3485 - 3496
Web of Science type
Article
Web of Science id
000296849700014
JCR category
CHEMISTRY, MULTIDISCIPLINARY
JCR impact factor
4.583 (2011)
JCR rank
25/149 (2011)
JCR quartile
1 (2011)
ISSN
0192-8651
DOI
10.1002/jcc.21933
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1958675
handle
http://hdl.handle.net/1854/LU-1958675
date created
2011-12-02 14:34:52
date last changed
2018-01-29 12:12:32
@article{1958675,
  author       = {Vanfleteren, Diederik and Ghillemijn, Dieter and Van Neck, Dimitri and Bultinck, Patrick and Waroquier, Michel and Ayers, Paul W},
  issn         = {0192-8651},
  journal      = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  keyword      = {atoms in molecules,density matrix,energy partitioning,INTERACTING QUANTUM ATOMS,COUPLED-CLUSTER SINGLES,LOCAL KINETIC-ENERGY,FUNCTIONAL THEORY,POPULATION ANALYSIS,2-ELECTRON INTEGRATIONS,PERTURBATION-THEORY,TOPOLOGICAL THEORY,CHARGE-DENSITIES,VALENCE INDEXES},
  language     = {eng},
  number       = {16},
  pages        = {3485--3496},
  title        = {Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density},
  url          = {http://dx.doi.org/10.1002/jcc.21933},
  volume       = {32},
  year         = {2011},
}

Chicago
Vanfleteren, Diederik, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, and Paul W Ayers. 2011. “Fast Density Matrix-based Partitioning of the Energy over the Atoms in a Molecule Consistent with the Hirshfeld-I Partitioning of the Electron Density.” Journal of Computational Chemistry 32 (16): 3485–3496.
APA
Vanfleteren, D., Ghillemijn, D., Van Neck, D., Bultinck, P., Waroquier, M., & Ayers, P. W. (2011). Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(16), 3485–3496.
Vancouver
1.
Vanfleteren D, Ghillemijn D, Van Neck D, Bultinck P, Waroquier M, Ayers PW. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2011;32(16):3485–96.
MLA
Vanfleteren, Diederik, Dieter Ghillemijn, Dimitri Van Neck, et al. “Fast Density Matrix-based Partitioning of the Energy over the Atoms in a Molecule Consistent with the Hirshfeld-I Partitioning of the Electron Density.” JOURNAL OF COMPUTATIONAL CHEMISTRY 32.16 (2011): 3485–3496. Print.