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Fully quantum description of the Zundel ion: combining variational quantum Monte Carlo with path integral Langevin dynamics
Mouhat, Félix, Sorella, Sandro, Vuilleumier, Rodolphe, Saitta, Antonino Marco, Casula, MicheleLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00017
Date:
April, 2017
File:
PDF, 713 KB
english, 2017