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

Time-resolved infrared (IR) spectroscopy is a widely used technique in the investigation of
photoinduced reactions, given its capabilities of providing structural information about the …

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 …

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 …

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

It is commonly believed that solvation effects on the vibrational properties of a solute are
easily accounted for by simple rules of thumbs, that is, solvating a polar molecule in a polar …

In this mini review, we focus on recent advances in the atomistic modeling of biological light-
harvesting (LH) complexes. Because of their size and sophisticated electronic structures …

Vibrational spectroscopy is one of the most well-established and important techniques for
characterizing chemical systems. To aid the interpretation of experimental infrared and …

We present a new library designed to provide a simple and straightforward way to
implement QM/AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular …