most citedOn the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase

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physics.chem-ph2023★ 1 cited

On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase

Alec J. Coffman, Zuxin Jin, Junhan Chen +2

We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently d…