nonequilibrium

Polarizable QM/MM models are among the most effective approaches to account for environmental perturbations on quantum chemical systems. In our article on J. Chem. Theory Comput., we extend the polarizable embedding scheme based on induced dipoles to a frequency dependent response.

Link: https://pubs.acs.org/doi/full/10.1021/acs.jctc.8b00836

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MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
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