Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set-Reference-Cited by-同舟云学术

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Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

Published:2024-07-27 Issue:31 Volume:128 Page:6581-6592
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Li Hanwei¹,Briccolani-Bandini Lorenzo²^ORCID,Tirri Bernardino¹,Cardini Gianni²^ORCID,Brémond Eric³^ORCID,Sancho-García Juan Carlos⁴^ORCID,Adamo Carlo¹^ORCID

Affiliation:

1. Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France

2. Dipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino 50019, Italy

3. ITODYS, CNRS, Université de Paris, Paris F-75006, France

4. Departamento de Química Física, Universidad de Alicante, Alicante E-03080, Spain

Funder

China Scholarship Council

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c03007

Reference82 articles.

1. Noncovalent interactions: A brief account of a long history

2. Van der Waals Forces

3. Noncovalent Interactions: A Challenge for Experiment and Theory

4. DiLabio, G. A.; Otero-de-la-Roza, A. Noncovalent Interactions in Density Functional Theory. In Reviews in Computational Chemistry; Parrill, A. L.; Lipkowitz, K. B., Eds. Wiley, 2016; Vol. 29, pp 1–97.

5. Wavefunction methods for noncovalent interactions

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