Modeling environment effects in quantum chemistry

Speaker: Professor Benedetta Mennucci
Institute: University of Pisa
Country: Italy
Speaker Link:

Benedetta Mennucci

Department of Chemistry, University of Pisa,
via G. Moruzzi 13, 56124 Pisa (ITALY)


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The environment plays a fundamental role in determining properties and processes of molecular systems. Its modeling however represents a real challenge and approximate methods have to be introduced. A very effective strategy is to partition the whole system in two subsystems (the one where the property and/or the process of interest is localized at and the rest) and describe the two parts with different but coupled approaches. In the most successful formulation of this strategy, the subsystem of interest is treated at an accurate quantum chemical level while the rest is modeled through a classical model. In this lecture, an overview of the resulting hybrid methods (both in their continuum and atomistic formulations) will be presented and discussed in terms of their applicability and limitations.

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