An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Jiayan Xu, Hao Huang, P. Hu To understand the mechanisms and kinetics of catalytic reactions in heterogeneous catalysis,ab initio molecular dynamics is one of the powerful methods used to explore the free energy surface (FES) of surface elementary steps. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry
Source: RSC - Phys. Chem. Chem. Phys. latest articles - Category: Chemistry Authors: Jiayan Xu Source Type: research
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