Extension of the D3 and D4 London dispersion corrections to the full actinides series-Reference-Cited by-同舟云学术

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Extension of the D3 and D4 London dispersion corrections to the full actinides series

Published:2024 Issue:32 Volume:26 Page:21379-21394
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wittmann Lukas¹^ORCID,Gordiy Igor¹^ORCID,Friede Marvin¹^ORCID,Helmich-Paris Benjamin²^ORCID,Grimme Stefan¹^ORCID,Hansen Andreas¹^ORCID,Bursch Markus²³^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany

2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

3. FACCTs GmbH, 50677, Köln, Germany

Abstract

Extension of the DFT-D3 and -D4 London dispersion corrections to francium, radium, and the full actinides series, with minimal modifications to the existing parameterization strategy.

Funder

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01514B

Reference218 articles.

1. Dispersion-Corrected Mean-Field Electronic Structure Methods

2. �ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften

3. London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

4. J. N.Israelachvili , Intermolecular and Surface Forces , Elsevier , 2011 , pp. 577–616

5. J.Brandenburg , J.Bates , A.Ruzsinszky , J.Sun and J.Perdew , Abstracts of Papers of the American Chemical Society , 2016

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