TY  - GEN 
AU  - Molina Montes, María Ester
AU  - Donadio, Davide
AU  - Hernández Laguna, Alfonso
AU  - Sainz Díaz, Claro Ignacio
PY  - 2010
UR  - https://hdl.handle.net/10481/88988
AB  - We have investigated the process of rehydroxylation of pyrophyllite as a limiting factor to the dehydroxylation upon thermal treatment. Car−Parrinello molecular dynamics simulations based on density functional theory have been used along with the...
LA  - eng
PB  - American Chemical Society
TI  - Exploring the Rehydroxylation Reaction of Pyrophyllite by Ab Initio Molecular Dynamics
DO  - 10.1021/jp102239k
ER  -