Extending conceptual DFT to include additional variables: oriented external electric field-Reference-Cited by-同舟云学术

Extending conceptual DFT to include additional variables: oriented external electric field

Published:2021 Issue:2 Volume:23 Page:990-1005
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Clarys Tom¹²³⁴⁵,Stuyver Thijs¹²³⁴⁵^ORCID,De Proft Frank¹²³⁴⁵^ORCID,Geerlings Paul¹²³⁴⁵^ORCID

Affiliation:

1. Research Group of General Chemistry (ALGC)

2. Vrije Universiteit Brussel (VUB)

3. Pleinlaan 2

4. B-1050 Brussels

5. Belgium

Abstract

The extension of theE=E[N,v] functional for exploring chemical reactivity in a conceptual DFT context to include external electric fields is discussed.

Funder

Vrije Universiteit Brussel

Fonds Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05277A

Reference95 articles.

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

3. Chemical reactivity indexes in density functional theory

4. Conceptual Density Functional Theory

5. Perturbative perspectives on the chemical reaction prediction problem

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