Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies-Reference-Cited by-同舟云学术

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Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies

Published:2024-02-04 Issue:3 Volume:20 Page:1169-1184
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Bin¹,Geerlings Paul¹,Liu Shubin²³^ORCID,De Proft Frank¹^ORCID

Affiliation:

1. Research Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium

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

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

Funder

Vrije Universiteit Brussel

Fonds Wetenschappelijk Onderzoek

China Scholarship Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01184

Reference98 articles.

1. Density-Functional Theory of the Electronic Structure of Molecules

2. Chemical reactivity indexes in density functional theory

3. Conceptual Density Functional Theory

4. Perturbative perspectives on the chemical reaction prediction problem

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1. Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach;Journal of Molecular Modeling;2024-06-28

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