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 …

From the most fundamental to the most practical side of density functional theory (DFT),
Kohn–Sham inversions (iKS) can contribute to the development of functional approximations …

The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

Given the growing prevalence of computational methods in chemistry, it is essential that
undergraduate curricula introduce students to these approaches. One such area is the …

The inclusion of computation in undergraduate STEM curricula varies widely, ranging from
none at all to fully dedicated courses. We believe that building cyberinfrastructure skills …

This Roadmap article provides a succinct, comprehensive overview of the state of electronic
structure (ES) methods and software for molecular and materials simulations. Seventeen …