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- W94698893 abstract "A correlation function formalism for the calculation of rate constants in mixed quantum-classical systems is presented. The full quantum equilibrium density is retained in the rate expressions and quantum-classical Liouville dynamics is used to propagate the species variables in time. Results for a model two-level system coupled to a nonlinear oscillator that is coupled to a harmonic bath and for a proton transfer reaction in a polar liquid solvent are presented. The rate coefficients for these systems are computed using surface-hopping dynamics based on the solution of the quantum-classical Liouville equation." @default.
- W94698893 created "2016-06-24" @default.
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- W94698893 date "2007-01-01" @default.
- W94698893 modified "2023-09-25" @default.
- W94698893 title "Quantum–Classical Reaction Rate Theory" @default.
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- W94698893 doi "https://doi.org/10.1007/978-3-540-34460-5_13" @default.
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