Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model-Reference-Cited by-同舟云学术

Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

Published:2021-09-02 Issue:36 Volume:125 Page:8090-8097
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Moulandou-Koumba R. D.¹²,Doggui M. Y.¹³,N’Sikabaka S.²,Ouamba J.-M.²,Arfaoui Y.³,Frapper G.¹^ORCID,Guégan F.¹^ORCID

Affiliation:

1. IC2MP UMR 7285, Université de Poitiers—CNRS, 4, rue Michel Brunet, TSA 51106, 86073 Cedex 9 Poitiers, France

2. Université Marien NGOUABI, Faculté des Sciences et Techniques, Unité de Chimie du Végétal et de la Vie, BP 69 Brazzaville, Congo

3. Laboratory of Characterizations, Applications & Modeling of Materials (LR18ES08), Department of Chemistry, Faculty of Sciences, University of Tunis El Manar, 2092 Tunis, Tunisia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c04415

Reference50 articles.

1. Perturbative perspectives on the chemical reaction prediction problem

2. A Correlation of Reaction Rates

3. Conceptual Density Functional Theory

4. Chemical reactivity indexes in density functional theory

5. Conceptual density functional theory: status, prospects, issues

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1. Charge transfer interaction revisited by a Fermi-Dirac derived approach;Journal of Molecular Modeling;2024-08-13

2. The electronic temperature and the effective chemical potential parameters of an atom in a molecule. A Fermi–Dirac semi-local variational approach;Physical Chemistry Chemical Physics;2022

3. Conceptual Density Functional Theory;Reference Module in Chemistry, Molecular Sciences and Chemical Engineering;2022