Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

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TitleChallenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Publication TypeJournal Article
Year of Publication2014
AuthorsHaigis V, Belkhodja Y, Coudert F-X, Vuilleumier R, Boutin A
JournalThe Journal of Chemical Physics
Volume141
Issue6
Pagination064703
Date Published08/2014
ISSN1089-7690
DOI10.1063/1.4891578
Short TitleThe Journal of Chemical Physics
Unit: 
UMR 8640