2.203 ± 0.01 gauss. Fig. 1.âHyperfine splitting constants of TCNEâ in DMF and in acetonitrile. These results are independent of the parent compou...
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., ...
May 20, 2008 - Simulating the Dehydroxylation Reaction in Smectite Models by CarâParrinello-likeâBornâOppenheimer 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. â¡. 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, ...
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 ...