Inorganic and organometallic mechanisms are generally described by static density functional theory calculated energy landscapes. Direct molecular dynamics simulations can provide additional mechanistic information, such as timing of geometry and bonding changes, and lifetimes of structures. This talk with discuss my labs use of density functional theory quasiclassical direct dynamics simulations that examine the lifetime, structure, potential bypassing of intermediates, and bifurcations for several organometallic reactions.

Examining intermediates, speed bumps, bifurcations, and more with quasiclassical organometallic reaction dynamics

2019 Spring National Meeting

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