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Simulating the Dehydroxylation Reaction in Smectite Models by Car-Parrinello-Like-Born-Oppenheimer MD and Metadynamics

Written by Daniel Muñoz-Santiburcio, Alfonso Hernández-Laguna, and Claro Ignacio Sainz-Diaz

Published in Journal of Physical Chemistry C (28186-28192) December 2016.

This publication is available at http://dx.doi.org/10.1021/acs.jpcc.6b10436

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