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  Interacting Quantum Atoms Method for Crystalline Solids

Menéndez Crespo, D., Wagner, F. R., Francisco, E., Pendás, Á. M., Grin, Y., & Kohout, M. (2021). Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry A, 125(40), 9011-9025. doi:10.1021/acs.jpca.1c06574.

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Genre: Journal Article

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 Creators:
Menéndez Crespo, Daniel1, Author              
Wagner, Frank Richard2, Author              
Francisco, Evelio3, Author
Pendás, Ángel Martín 3, Author
Grin, Yuri4, Author              
Kohout, Miroslav5, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              
3External Organizations, ou_persistent22              
4Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
5Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for quantitative description of chemical bonds in crystals. The implementation is tested and applied to characteristic molecular and crystalline systems with different types of bonding.

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Language(s): eng - English
 Dates: 2021-10-012021-10-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000709634700023
DOI: 10.1021/acs.jpca.1c06574
 Degree: -

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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 125 (40) Sequence Number: - Start / End Page: 9011 - 9025 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4