Orbital energies and nuclear forces in DFT : Interpretation and validation-Reference-Cited by-同舟云学术

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Orbital energies and nuclear forces in DFT : Interpretation and validation

Published:2020-12-10 Issue:5 Volume:42 Page:334-343
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Laplaza Rubén¹²^ORCID,Cárdenas Carlos³⁴,Chaquin Patrick¹,Contreras‐García Julia¹,Ayers Paul W.⁵^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, LCT Sorbonne Université, CNRS Paris France

2. Departamento de Química Física Universidad de Zaragoza Zaragoza Spain

3. Departamento de Física, Facultad de Ciencias Universidad de Chile Santiago Chile

4. Centro para el desarrollo de la Nanociencias y Nanotecnologia, CEDENNA Santiago Chile

5. Department of Chemistry and Chemical Biology McMaster University Hamilton Ontario Canada

Funder

Comisión Nacional de Investigación Científica y Tecnológica

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26459

Reference36 articles.

1. Analysis of Reaction Processes On the Basis of the Evolution of Dynamic Orbital Forces: Examples of Cycloadditions, SN 2 Substitution, Nucleophilic Addition, and Hydrogen Transposition

2. Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals

3. Bonding/antibonding character of “lone pair” molecular orbitals from their energy derivatives; consequences for experimental data

4. Analysis of carbon‐carbon bonding in small hydrocarbons and dicarbon using dynamic orbital forces: Bond energies and sigma/pi partition. Comparison with sila compounds

5. Assessing the Bonding Properties of Individual Molecular Orbitals

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1. On the link between the reaction force constant and conceptual DFT;Journal of Molecular Modeling;2024-09-14

2. Extending the definition of atomic basis sets to atoms with fractional nuclear charge;The Journal of Chemical Physics;2024-03-25

3. Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals;The Journal of Chemical Physics;2023-09-26

4. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path;Chemical Reactivity;2023

5. Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In _n ⁻ , In _n Si ⁻ , and In _n Ge ⁻ ( n = 3–16);Journal of Computational Chemistry;2022-09-20

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