DAY RESEARCH GROUP SITE
Computational materials discovery
Our group develops computational approaches to improve our understanding of molecular materials, and to accelerate the discovery of functional materials.
A central method to our work is crystal structure prediction, computational methods to predict how molecules pack from first principles.
The is a wide range of work going on in the group. See below for more (some of the sections are still in development).
Recent lectures available on YouTube: "Accelerating structure prediction models for materials discovery", as part of the Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery seminar series, and "An introduction to molecular crystal structure prediction", at the MACSMIN conference.
Our recent Nature Communications paper "Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals" was selected among the Editors' Highlights: www.nature.com/collections/eecgdgijhh