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

Author:
Price, A. J. A.; Mayo, R. A.; Otero de la Roza, AlbertoUniovi authority; Johnson, E. R.
Publication date:
2023
Publisher version:
http://dx.doi.org/10.1039/d2ce01594c
Citación:
Crystengcomm, 25(6), p. 953-960 (2023); doi:10.1039/d2ce01594c
Descripción física:
p. 953-960
URI:
http://hdl.handle.net/10651/67780
ISSN:
1466-8033
DOI:
10.1039/d2ce01594c
Patrocinado por:

This research was funded by the Natural Sciences and Engineering Research Council (NSERC) of Canada. AOR thanks: the Spanish Ministerio de Ciencia e Innovación and the Agencia Estatal de Investigación, project PGC2021-125518NB-I00 cofinanced by EU FEDER; the Principality of Asturias (FICYT), project AYUD/2021/51036 cofinanced by EU FEDER; the Spanish MINECO for a Ramón y Cajal fellowship (RyC-2016-20301); and the Spanish MCIN/AEI/10.13039/501100011033 and European Union NextGenerationEU/PRTR for grant TED2021-129457B-I00.

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