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Hierarchical Coupling of First Principles Molecular Dynamics with Advanced Sampling Methods
Sevgen, Emre, Giberti, Federico, Sidky, Hythem, Whitmer, Jonathan K, Galli, Giulia, Gygi, Francois, de Pablo, Juan J.Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.8b00192
Date:
April, 2018
File:
PDF, 7.74 MB
english, 2018