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Structure and Dynamics of Liquid Water from Ab Initio Molecular Dynamics – Comparison of BLYP, PBE and revPBE functionals with and without van der Waals corrections

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2012
Author I-C. Lin A.P. Seitsonen I. Tavernelli V. and U. Rothlisberger,
Project Multiscale Modelling of Electronically Triggered Biological Signalling
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Original article (peer-reviewed)

Journal Journal of Chemical Theory and Computation
Volume (Issue) 8
Page(s) 3902 - 3910
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/ct3001848