A DEHYDROXYLATION REACTION

Nov 29, 2016 - However, for efficiency reasons the MTD simulation was stopped before observing the recrossing from the product to the reactant state (i.e., ...

J. Am. Chem. Soc. , 1961, 83 (24), pp 5051–5051. DOI: 10.1021/ja01485a639. Publication Date: December 1961. ACS Legacy Archive. Cite this:J. Am. Chem.

May 20, 2008 - Simulating the Dehydroxylation Reaction in Smectite Models by Car–Parrinello-like–Born–Oppenheimer Molecular Dynamics and Metadynamics. Daniel Muñoz-Santiburcio , Alfonso ... Water Release from Pyrophyllite during the Dehydroxyl

May 14, 2012 - Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Avda. de las Palmeras 4, 18100 Armilla, Granada, Spain. ‡. Department of Chemistry ...

FuentenueVa s/n, 18002-Granada, Spain, Laboratory of Physical Chemistry, ETH Zurich, USI. Campus, Via Giuseppe Buffi 13, CH-6904 Lugano, Switzerland, ...

Jun 19, 2008 - Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra (CSIC/UniVersidad de. Granada), AVenida FuentenueVa ...

May 20, 2008 - Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra (CSIC), Universidad de Granada, Av. Fuentenueva s/n, ...

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May 14, 2012 - Employing ab initio molecular dynamics and with the help of metadynamics for accelerating the reaction, we study the two possible ...

Nov 29, 2016 - ABSTRACT: The first step of a dehydroxylation reaction of a medium-charged dioctahedral smectite model is studied by means of ab initio ...