Reaction Discovery with ab initio Molecular Dynamics
- Speaker:
- Time:09:30 - 10:00
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Abstract
Jan Meisner
University Düsseldorf
Recent developments of efficient computational methods make it possible to discover chemical reactions starting from basic principles and elucidate novel reaction mechanisms that might otherwise have been overlooked. Entire reaction networks can be discovered autonomously, which enables a complete investigation of chemical systems with all their elementary steps, intermediates, and side reactions. In this talk, modern approaches for the computational discovery of chemical reactions are presented. The capabilities of ab initio molecular dynamics accelerated by different external forces are demonstrated. Recent studies span the fields of combustion chemistry, atmospheric chemistry, and catalysis.