New tools enable new ways of working, and materials science is no exception. In materials
discovery, traditional manual, serial, and human-intensive work is being augmented by …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

To achieve the full potential of monolithic perovskite/silicon tandem solar cells, crystal
defects and film inhomogeneities in the perovskite top cell must be minimized. We discuss …

Abstract Background and Objective: Cardiac electrophysiology is a medical specialty with a
long and rich tradition of computational modeling. Nevertheless, no community standard for …

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …

Proton transfer is one of the most fundamental events in aqueous-phase chemistry and an
emblematic case of coupled ultrafast electronic and structural dynamics,. Disentangling …

Recent advances in quantum computing devices have brought attention to hybrid quantum-
classical algorithms like the variational quantum eigensolver (VQE) as a potential route to …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …