Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Data-centric approaches have been used to develop predictive methods for elucidating
uncharacterized properties of proteins; however, studies indicate that these methods should …

Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

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

The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Genome-scale network reconstructions have helped uncover the molecular basis of
metabolism. Here we present Recon3D, a computational resource that includes three …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …