qmmm multilayer multiscaleCongratulations to our PhD student Michele Nottoli for his publication entitled: Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. In this work, we present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model.

Energies, response properties, and analytical gradients with respect to both QM and MM nuclear positions are available, and a generic, atomistic cavity can be employed.

Link: https://doi.org/10.1021/acs.jctc.1c00555

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Dipartimento di Chimica e Chimica Industriale
Department of Chemistry and Industrial Chemistry
Via G. Moruzzi, 13 - Pisa, Italy
Corso di Dottorato in Scienze Chimiche e dei Materiali
Doctoral School in Chemistry and Material Science
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