Chemical Science
Chemical Science
5 years ago

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis
E. Martinez-Nunez, S. A. Vazquez, J. A. Varela
A novel computational method based on a procedure combining accelerated direct dynamics with an efficient geometry-based post-processing algorithm is proposed for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions.

Publisher URL: http://feeds.rsc.org/~r/rss/SC/~3/rkE-SD7mUPM/C7SC00549K

DOI: 2017/SC/C7SC00549K

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