Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches.
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DOI: 10.1021/acs.jctc.1c00795
Abstract: We develop a broadly applicable computational method for the automatic exploration of the bimolecular multireaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation and the successive reaction pathway construction. Several… read more here.
Keywords: multireaction mechanism; collision dynamics; medium sized; dynamics simulations ... See more keywords