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Showing 1 to 1 of 1 for “"QM/MM Molekulardynamik"”.
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Thermal cis-trans isomerization of azobenzene studied by path sampling and QM/MM stochastic dynamics
… a quantum mechanical/molecular mechanics (QM/MM) description; and the isomerization process is tracked by analyzing complete dynamical pathways between stable states. The suitability of this description is validated by using two test systems, pure azo benzene and a derivative with electron …