Cited by 10,723Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsMachine Learning in Materials Science

A fast and robust algorithm for Bader decomposition of charge density

Henkelman, Graeme, Arnaldsson, Andri, Jónsson, Hannes·2006·Computational Materials Science

Integrity signals

Registry

Crossref · 10.1016/j.commatsci.2005.04.010

Cites

27 of 27 references verified0 citation errors · 0 not checkable

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  • Bader charge analysis indicates significant electron transfer from the metal atoms to graphene in all cases, confirming strong covalent interactions between the partially positively charged metal atom and graphene.

    “Bader charge analysis30,31 indicates that, as expected, significant amounts of electrons in the metal atoms are transferred to the graphene in all cases, confirming the strong covalent interactions between the partially positively charged metal atom and the graphene”

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Authors
Henkelman, G., Arnaldsson, A., & Jónsson, H.
Affiliations
  • The University of Texas at Austin (US)
  • University of Washington (US)
  • University of Iceland (IS)
Corresponding author
Henkelman, Graeme
Venue
Computational Materials Science
Publisher
Elsevier BV
Published
2006-06
Volume
36
Issue
3
Pages
354-360
ISSN
0927-0256 (ISSN-L)
OpenAlex
W2022085321
Cited by
10,723
References
27
Citations by year
2026: 1001 · 2025: 1030 · 2024: 1053 · 2023: 888 · 2022: 879 · 2021: 858 · 2020: 728 · 2019: 697 · 2018: 574 · 2017: 494 · 2016: 445 · 2015: 429 · 2014: 344 · 2013: 286 · 2012: 266
FWCI
37.27
Type
journal article
Language
en
Open access
closed
Locations
Computational Materials Science (publishedVersion)
Funders
  • National Science Foundation
  • Semiconductor Research Corporation
  • Welch Foundation
  • Division of Chemistry
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
Keywords
electronic charge density, grid-based algorithm, charge assignment, electrical activity, water molecules, NaCl crystals

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