Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy-Reference-Cited by-同舟云学术

Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy

Published:2022-04-07 Issue:15 Volume:126 Page:2437-2444
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zhong Shujing¹,He Xin¹,Liu Siyuan¹,Wang Bin¹²,Lu Tian³^ORCID,Rong Chunying¹,Liu Shubin⁴⁵^ORCID

Affiliation:

1. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), Hunan Normal University, Changsha, Hunan 410081, P.R. China

2. Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel, Pleinlaan 2, Brussels 1050, Belgium

3. Beijing Kein Research Center for Natural Sciences, Beijing 100022, P. R. China

4. Research Computing Center, University of North Carolina, Chapel Hill, Chapel Hill, North Carolina 27599-3420, United States

5. Department of Chemistry, University of North Carolina, Chapel Hill, Chapel Hill, North Carolina 27599-3290, United States

Funder

Science and Technology Program of Hunan Province

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c00224

Reference39 articles.

1. A simple measure of electron localization in atomic and molecular systems

2. ELF: The Electron Localization Function

3. Electron Localization in Solid-State Structures of the Elements: the Diamond Structure

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