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 …

The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …

Multiscale models combining quantum mechanical and classical descriptions are a very
popular strategy to simulate properties and processes of complex systems. Many alternative …

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

Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …

Born–Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique.
The main bottleneck in a density functional theory BOMD calculation is the solution to the …

In this review, we discuss the successes and challenges of the atomistic modeling of
photoreceptors. Throughout our presentation, we integrate explanations of the primary …

The analytic energy gradient of energy with respect to nuclear coordinates is derived for the
fragment molecular orbital (FMO) method combined with time-dependent density functional …