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Simulating the Dehydroxylation Reaction in Smectite Models by Car–Parrinello-like–Born–Oppenheimer Molecular Dynamics and Metadynamics
Muñoz-Santiburcio, Daniel, Hernández-Laguna, Alfonso, Sainz-Díaz, Claro IgnacioVolume:
120
Language:
english
Journal:
The Journal of Physical Chemistry C
DOI:
10.1021/acs.jpcc.6b10436
Date:
December, 2016
File:
PDF, 2.61 MB
english, 2016