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Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
| dc.contributor.author | Price, A. J. A. | |
| dc.contributor.author | Mayo, R. A. | |
| dc.contributor.author | Otero de la Roza, Alberto | |
| dc.contributor.author | Johnson, E. R. | |
| dc.date.accessioned | 2023-05-18T08:19:24Z | |
| dc.date.available | 2023-05-18T08:19:24Z | |
| dc.date.issued | 2023 | |
| dc.identifier.citation | Crystengcomm, 25(6), p. 953-960 (2023); doi:10.1039/d2ce01594c | |
| dc.identifier.issn | 1466-8033 | |
| dc.identifier.uri | http://hdl.handle.net/10651/67780 | |
| dc.description.sponsorship | 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. | |
| dc.format.extent | p. 953-960 | |
| dc.language.iso | eng | |
| dc.relation.ispartof | Crystengcomm | |
| dc.rights | © Royal Scoiety of Chemistry | |
| dc.source | Scopus | |
| dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85147961765&doi=10.1039%2fd2ce01594c&partnerID=40&md5=20a5cfc9ab8da66b0c69a0e0bdbe4d49 | |
| dc.title | Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT | |
| dc.type | journal article | |
| dc.identifier.doi | 10.1039/d2ce01594c | |
| dc.relation.projectID | MICINN/PGC2021-125518NB-I00 | |
| dc.relation.projectID | AYUD/2021/51036 | |
| dc.relation.projectID | MINECO/RyC-2016-20301 | |
| dc.relation.projectID | MCIN/AEI/10.13039/501100011033 | |
| dc.relation.projectID | TED2021-129457B-I00 | |
| dc.relation.publisherversion | http://dx.doi.org/10.1039/d2ce01594c |
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