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Theoretical Studies of Proton-Coupled Electron Transfer Reactions via the Mixed Quantum-Classical Liouville Approach
DownloadSpring 2016
The nonadiabatic dynamics of model proton-coupled electron transfer (PCET) reactions were investigated for the first time using a surface-hopping algorithm based on the solution of the mixed quantum-classical Liouville (MQCL) equation. This method provides a rigorous treatment of quantum...
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