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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Financial Support
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry