DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 112, Issue 23, 2008, Pages 7051-7060

  Molina Montes, Esther ^a   Donadio, Davide ^b   Hernández Laguna, Alfonso ^c   Sainz Díaz, C Ignacio ^a   Parrinello, Michele ^b  

^a LABORATORIO DE ESTUDIOS CRISTALOGRÁFICOS   (Spain)

^b ETH ZURICH   (Switzerland)

^c CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SILICATE MINERALS;

DE-HYDROXYLATION; DEHYDROXYLATION REACTIONS; FIRST-PRINCIPLE MOLECULAR DYNAMICS; HYDROXYL GROUPS; OH GROUPS; WATER MOLECULES;

REACTION KINETICS;

EID: 50249102171     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711278s     Document Type: Article

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