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Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
Materials Chemistry
Atomic And Molecular Physics, And Optics
Computer Science
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Authors
I‐Chun Lin
,
Ari Seitsonen
Ivano Tavernelli
+1 authors
,
Ursula Röthlisberger
Journal
Journal of Chemical Theory and Computation
Published
May 29, 2012
DOI
10.1021/ct3001848
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