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Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

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cris.lastimport.scopus2024-02-12T20:06:11Z
dc.abstract.enHerein, a framework for the estimation of the thermodynamic properties of molecular crystalsviathe refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented. The framework provides an efficient approach to including the contribution of acoustic modes in the thermodynamic properties. The obtained heat capacities for urea, the α- and β-glycine polymorphs, benzoic acid, and 4′-hydroxyacetophenone are in good agreement with those from adiabatic calorimetry.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSztylko, Marcin
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorMadsen, Anders Ø.
dc.contributor.authorHoser, Anna
dc.date.accessioned2024-01-26T09:51:44Z
dc.date.available2024-01-26T09:51:44Z
dc.date.issued2021
dc.description.financeŚrodki finansowe, o których mowa w art. 365 pkt. 2 ustawy
dc.description.number74
dc.description.volume57
dc.identifier.doi10.1039/D1CC02608A
dc.identifier.issn1359-7345
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/121768
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2021/CC/D1CC02608A
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Communications
dc.relation.pages9370-9373
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleTheoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data
dc.typeJournalArticle
dspace.entity.typePublication