Nowadays multiscale models are ubiquitous in most fields of research, and act as bridges between disciplines. Their aim is to describe complex physical and chemical processes, happening at different length or time scales, by partitioning the system into scale levels, using a suited model for each, and providing appropriate bridging between them. Among the multiscale approaches, the hybrid Quantum mechanical (QM)/classical methods have become very popular to simulate properties and processes of systems embedded in environments of different complexity. Two are the main strategies developed so far for the classical part, namely that keeping an atomistic description of the environment using molecular mechanics (QM/MM) and that replacing the environment with a continuum dielectric (QM/Continuum).In this talk an overview of the recent progresses achieved in the development and implementation of these methods will be given with a specific focus on the potentials of this strategy to accurately describe properties and processes of complex systems.

Present and future of QM/classical approaches to simulate the effect of the environment on molecular processes

248th National Meeting (2014)

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