The study and prediction of chemical reactivity is one of the most influential contributions of quantum chemistry. The accurate and efficient integration of the reaction pathway, a central concept in the investigation of chemical processes, imposes a major computational challenge. This talk will outline my recent developments in the integration of reaction pathways on quantum chemical potential energy surfaces. Through selected transition metal catalyzed reactions, I will discuss how such methods provide a unique insight into the interpretation of reaction mechanisms and kinetics.

Revelations from reaction path following: Exploring the dynamics of transition metal catalyzed reactions

244th National Meeting (2012)

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