Spin-Polarized Conceptual Density Functional Theory from the Convex Hull-Reference-Cited by-同舟云学术

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Spin-Polarized Conceptual Density Functional Theory from the Convex Hull

Published:2024-05-31 Issue:11 Volume:20 Page:4616-4628
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Richer Michelle¹²,Heidar-Zadeh Farnaz¹^ORCID,Ríos-Gutiérrez Mar³^ORCID,Yang Xiaotian Derrick²,Ayers Paul W.²^ORCID

Affiliation:

1. Department of Chemistry, Queen’s University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada

2. Department of Chemistry, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada

3. Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain

Funder

Ministerio de Ciencia e Innovaci?n

Compute Canada

H2020 Marie Sklodowska-Curie Actions

Canada Research Chairs

Natural Sciences and Engineering Research Council of Canada

Queen's University

Alliance de recherche num?rique du Canada

Canarie

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00213

Reference131 articles.

1. Perturbative perspectives on the chemical reaction prediction problem

2. Conceptual Density Functional Theory

3. Parr, R. G. Density functional theory of atoms and molecules. Horizons of Quantum Chemistry: Proceedings of the Third International Congress of Quantum Chemistry Held at Kyoto, Japan, October 29–November 3, 1979. 1980; pp 5–15.

4. On the geometric mean principle for electronegativity equalization

5. Electronegativity: The density functional viewpoint

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