Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

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

Carbon dots (CDs) are intensively studied nanomaterials with many potential applications
stemming from their bright photoluminescence (PL), stability, biocompatibility, and other …

In this perspective, we provide an overview of recent work within the polarizable embedding
scheme to describe properties of molecules in realistic environments of increasing …

Bovine rhodopsin is among the most studied proteins in the rhodopsin family. Its primary
activation mechanism is the photoisomerization of 11-cis retinal, triggered by the absorption …

Cryptochromes are essential flavoproteins for circadian rhythms and avian
magnetoreception. Flavin adenine dinucleotide (FAD), a chromophore within …

The effect of conformational dynamics and solvent interactions on the second-order
nonlinear optical (NLO) responses of the open and closed forms of a donor–acceptor …

Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly
influenced by the specific mode of binding, but the relative importance of the possible …

The partitioning of amino acids between water and apolar environments is of vital
importance in protein function and drug delivery. Here we present an extensive benchmark …

The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach
aimed at accurate inclusion of environment effects in quantum‐mechanical response …