Blog

Our look at trends in drug discovery, materials science, and how they interact with computation.

Density-Functional-Theory Functionals Quiz

Density-Functional-Theory Functionals Quiz

Ready to test your knowledge of density-functional-theory functionals in a multiple-choice game of "real or fake"?
Jan 10, 2025 · Jonathon Vandezande
Conventional Chemical Simulation Is Too Slow, and ML Can Help

Conventional Chemical Simulation Is Too Slow, and ML Can Help

Computational chemistry is one of the toughest and most expensive simulation problems in all of science.
Dec 17, 2024 · Corin Wagen
The Role of Electronegativity and Conjugation in Bonding

The Role of Electronegativity and Conjugation in Bonding

The first post in a series focused on working with Rowan's new orbitals workflow.
Dec 13, 2024 · Ari Wagen and Jonathon Vandezande
Rowan Announces $2.1M to Build Machine Learning-Powered Computational Tools for Chemistry

Rowan Announces $2.1M to Build Machine Learning-Powered Computational Tools for Chemistry

Startup aims to replace expensive, slow, quantum mechanics simulations with inexpensive, fast machine-learned potentials.
Dec 9, 2024
Molecular and Periodic Calculations

Molecular and Periodic Calculations

Understanding the two fundamental paradigms in computational chemistry, and when each is appropriate.
Nov 27, 2024 · Corin Wagen
Common Errors in Density-Functional Theory

Common Errors in Density-Functional Theory

Some commonplace errors in density-functional-theory calculations, and how to fix them.
Oct 15, 2024 · Corin Wagen
Predicting Spin States of Metal-Organic Complexes

Predicting Spin States of Metal-Organic Complexes

A look at predicting the spin states of metal-organic complexes and its use in synthesis and modeling.
Oct 10, 2024 · Jonathon Vandezande
Intramolecular Hydrogen Bonds for Brain-Penetrant IP6K1 Inhibitors

Intramolecular Hydrogen Bonds for Brain-Penetrant IP6K1 Inhibitors

Adding intramolecular hydrogen-bond acceptors can help otherwise recalcitrant drugs make it past the blood–brain barrier.
Aug 6, 2024 · Corin Wagen