Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT-Reference-Cited by-同舟云学术

Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

Published:2023 Issue:6 Volume:25 Page:953-960
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Price Alastair J. A.¹^ORCID,Mayo R. Alex¹,Otero-de-la-Roza Alberto²^ORCID,Johnson Erin R.¹^ORCID

Affiliation:

1. Department of Chemistry, Dalhousie University, 6274 Coburg Rd, Halifax, Nova Scotia, B3H 4R2, Canada

2. Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain

Abstract

Pairing the XDM dispersion model with hybrid density functionals shows significant improvements in the computed crystal energy landscapes for 4 of the 26 compounds appearing in the first six blind tests of crystal structure prediction.

Funder

Gobierno del Principado de Asturias

Agencia Estatal de Investigación

Ministerio de Asuntos Económicos y Transformación Digital, Gobierno de España

Ministerio de Ciencia e Innovación

Natural Sciences and Engineering Research Council of Canada

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CE/D2CE01594C

Reference77 articles.

1. The potential of computed crystal energy landscapes to aid solid-form development

2. Can computed crystal energy landscapes help understand pharmaceutical solids?

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