We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …

We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …

We present the implementation of trajectory surface-hopping nonadiabatic dynamics for a
polarizable embedding QM/MM formulation. Time-dependent density functional theory was …

We report on the first formulation of a novel polarizable QM/MM approach, where the density
functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The …

The polarizable density embedding (PDE) model is a focused QM/QM fragment-based
embedding model designed to model solvation effects on molecular properties. We extend …

This paper proposes the first linear scaling implementation for the domain decomposition
approach of the polarizable continuum model (ddPCM) for the computation of the solvation …

We investigate the coupling of different quantum-embedding approaches with a third
molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular …

The domain decomposition conductor-like screening model is an efficient way to compute
the solvation energy of solutes within a polarizable continuum medium in a linear scaling …

We present an extension of the polarizable quantum mechanical (QM)/AMOEBA approach
to enhanced sampling techniques. This is achieved by connecting the enhanced sampling …