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Extending Hirshfeld-I to bulk and periodic materials

Author
Organization
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Project
3G080209
Keywords
Hirshfeld-I, Atoms in molecules, Hirshfeld, charges, simulation, DFT, ceria, graphite, diamond graphene, ATOMIC CHARGES, MOLECULAR-CRYSTALS, DENSITY-FUNCTIONAL THEORY, AUGMENTED-WAVE METHOD, NUMBER, PSEUDOPOTENTIALS, LOCALIZATION, DEFINITION, SURFACES, INDEXES

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Citation

Please use this url to cite or link to this publication:

Chicago
Vanpoucke, Danny, Patrick Bultinck, and Isabel Van Driessche. 2013. “Extending Hirshfeld-I to Bulk and Periodic Materials.” Journal of Computational Chemistry 34 (5): 405–417.
APA
Vanpoucke, Danny, Bultinck, P., & Van Driessche, I. (2013). Extending Hirshfeld-I to bulk and periodic materials. JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(5), 405–417.
Vancouver
1.
Vanpoucke D, Bultinck P, Van Driessche I. Extending Hirshfeld-I to bulk and periodic materials. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2013;34(5):405–17.
MLA
Vanpoucke, Danny, Patrick Bultinck, and Isabel Van Driessche. “Extending Hirshfeld-I to Bulk and Periodic Materials.” JOURNAL OF COMPUTATIONAL CHEMISTRY 34.5 (2013): 405–417. Print.
@article{3105577,
  author       = {Vanpoucke, Danny and Bultinck, Patrick and Van Driessche, Isabel},
  issn         = {1096-987X},
  journal      = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  keyword      = {Hirshfeld-I,Atoms in molecules,Hirshfeld,charges,simulation,DFT,ceria,graphite,diamond graphene,ATOMIC CHARGES,MOLECULAR-CRYSTALS,DENSITY-FUNCTIONAL THEORY,AUGMENTED-WAVE METHOD,NUMBER,PSEUDOPOTENTIALS,LOCALIZATION,DEFINITION,SURFACES,INDEXES},
  language     = {eng},
  number       = {5},
  pages        = {405--417},
  title        = {Extending Hirshfeld-I to bulk and periodic materials},
  url          = {http://dx.doi.org/10.1002/jcc.23088},
  volume       = {34},
  year         = {2013},
}

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