While surface-enhanced Raman spectroscopy (SERS) has experienced substantial
advancements since its discovery in the 1970s, it is an opportunity to celebrate …

Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …

Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Operando characterization plays an important role in revealing the structure–property
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …

Although proteins are considered as nonconductors that transfer electrons only up to 1 to 2
nanometers via tunneling, Geobacter sulfurreducens transports respiratory electrons over …

Machine learning (ML) methods have reached high accuracy levels for the prediction of in
vacuo molecular properties. However, the simulation of large systems solely through ML …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …

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