Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
Please use this url to cite or link to this publication:
http://hdl.handle.net/1854/LU-1958675
- author
- Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck UGent, Patrick Bultinck UGent, Michel Waroquier UGent and Paul W Ayers
- organization
- year
- 2011
- 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.