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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 (UGent) , Dieter Ghillemijn (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Michel Waroquier (UGent) and Paul W Ayers
(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
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Keywords
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

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Citation

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MLA
Vanfleteren, Diederik, 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, vol. 32, no. 16, 2011, pp. 3485–96, doi:10.1002/jcc.21933.
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. https://doi.org/10.1002/jcc.21933
Chicago author-date
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): 3485–96. https://doi.org/10.1002/jcc.21933.
Chicago author-date (all authors)
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. doi:10.1002/jcc.21933.
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.
IEEE
[1]
D. Vanfleteren, D. Ghillemijn, D. Van Neck, P. Bultinck, M. Waroquier, and P. W. Ayers, “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, vol. 32, no. 16, pp. 3485–3496, 2011.
@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}},
  keywords     = {{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}},
}
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