Bridging Static and Dynamical Descriptions of Chemical Reactions.
© 2012 EPFL
Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules.
"Extracting reliable thermochemical parameters from ab initio molecular dynamics simulations of chemical reactions is hampered by difficulties in reproducing the results and controlling the statistical errors. Based on path metadynamics, the group of Prof. Wanda Andreoni (Chair of Computational Chemical Physics on the Nanoscale) propose a protocol that ensures control of the accuracy of the reaction coordinates and of the reconstructed free-energy surface. Application to the formation and dissociation of gas-phase carbonic acid shows that accurate comparison of the potential and free-energy surfaces can be obtained and reveals unforeseen characteristics of these reactions at finite temperature."