Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework-Reference-Cited by-同舟云学术

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

Published:2018-01-31 Issue:3 Volume:14 Page:1286-1296
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

De Santis Matteo¹,Rampino Sergio²^ORCID,Quiney Harry M.³,Belpassi Leonardo²⁴^ORCID,Storchi Loriano²⁵^ORCID

Affiliation:

1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy

2. Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche c/o Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy

3. ARC Centre of Excellence for Advanced Molecular Imaging, School of Physics, The University of Melbourne, 3010 Victoria, Australia

4. Consortium for Computational Molecular and Materials Sciences (CMS)2, Via Elce di Sotto, 8, 06123 Perugia, Italy

5. Dipartimento di Farmacia, Università degli Studi ‘G. D’Annunzio’, Via dei Vestini 31, 66100 Chieti, Italy

Funder

Ministero dell’Istruzione, dell’Università e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01077

Reference99 articles.

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2. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

3. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation

4. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

5. On the calculation of bonding energies by the Hartree Fock Slater method

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