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Cited by 388

The DOI matches its Crossref record; 52 of the 52 references it cites were found in a registry or an index.

Crystal Orbital Bond Index: Covalent Bond Orders in Solids

Open access
Müller, Peter C., Ertural, Christina, Hempelmann, Jan, Dronskowski, Richard·2021·The Journal of Physical Chemistry C
DOI 10.1021/acs.jpcc.1c00718
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Abstract

The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent bonding in solid-state materials.COBI is based on the bond index by Wiberg and Mayer and extends their ideas to the case of translationally invariant objects, that is, crystalline matter.COBI's qualitative interpretation resembles the well-established crystal orbital overlap population and crystal orbital Hamilton population methods but should be more familiar to chemists since it directly relates to the classical bond order.In contrast to the aforementioned descriptors, COBI also allows for examining multicenter interactions within a local-orbital framework.As an additional bonding indicator, we refer to the Ewald sum for electrostatic lattice potentials, thereby enabling the calculation of electrostatic lattice energies as well as site potentials from quantum-mechanical charges as directly derived from the wave function, not from the density.

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Metadata

Authors
Müller, P. C., Ertural, C., Hempelmann, J., & Dronskowski, R.
Venue
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Published
2021-04-07
Volume
125
Issue
14
Pages
7959-7970
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
DOI
10.1021/acs.jpcc.1c00718
OpenAlex
W3142440943
Cited by
388
References
52
FWCI
18.85
Type
journal article
Language
en
Open access
hybrid

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.