After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …

Access to analytical code is essential for transparent and reproducible research. We review
the state of code availability in ecology using a random sample of 346 nonmolecular articles …

The ONIOM method and many extensions to it provide capabilities to treat challenging
multiscale problems in catalysis and material science. Our open‐source program Spicy is a …

The “methodology discovery” library for quantum and classical dynamics simulations is
presented. One of the major foci of the code is on nonadiabatic molecular dynamics …

Today, people generate and store more data than ever before as they interact with both real
and virtual environments. These digital traces of behavior and cognition offer cognitive …

Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …

The success of language models, especially transformer-based architectures, has trickled
into other scientific domains, giving rise to the concept of “scientific language models” that …

Across many scientific disciplines, methods for recording, storing, and analyzing data are
rapidly increasing in complexity. Skillfully using data science tools that manage this …

Electronic structure theory (especially quantum chemistry) has thrived and has become
increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of …