Computational chemistry is one of the toughest and most expensive simulation problems in all of science.

The first post in a series focused on working with Rowan's new orbitals workflow.

Startup aims to replace expensive, slow, quantum mechanics simulations with inexpensive, fast machine-learned potentials.

Understanding the two fundamental paradigms in computational chemistry, and when each is appropriate.

Some commonplace errors in density-functional-theory calculations, and how to fix them.

A look at predicting the spin states of metal-organic complexes and its use in synthesis and modeling.

Adding intramolecular hydrogen-bond acceptors can help otherwise recalcitrant drugs make it past the blood–brain barrier.