qmmm multiscale methods simulations

A new advanced review from the MoLECoLab group, entitled QM/AMOEBA description of properties and dynamics of embedded molecules, has just been published Open Access on WIREs Computational Molecular Science. The review summarizes 15 years of methodological, numerical and theoretical work done by the group and coworkers on polarizable multiscale simulations, that are now a mature, powerful technique that can be used to model properties and processes in large, complex systems.

Michele Nottoli, Mattia Bondanza, Patrizia Mazzeo, Lorenzo Cupellini, Carles Curutchet, Daniele Loco, Louis Lagardère, Jean-Philip Piquemal, Benedetta Mennucci, Filippo Lipparini

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MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
Via Giuseppe Moruzzi, 13 - 56124 Pisa, Italy
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