Publication - Journal Article Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

https://doi.org/10.1039/d1cy01329g
Journal Article
Catalysis Science & Technology, vol. 12, iss. 1, pp. 12-37, 2022
Authors
GiovanniMaria Piccini, Mal-Soon Lee, Simuck F. Yuk, Difan Zhang, Greg Collinge, Loukas Kollias, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau
Abstract
Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects & anharmonicity, & collective dynamics describing enthalpic & entropic contributions, which can significantly impact on reaction free energy landscapes.
English