Accurate quantum chemistry in the condensed phase.

Developing practical new theoretical models for describing non-covalent interactions and predicting the structures and properties of molecular crystals.


The Beran group uses computational quantum chemistry methods to understand and predict chemistry in complex systems. We are particularly interested in how organic molecules pack in the solid state and molecular crystal polymorphism, and how theoretical predictions can be coupled with experiment to solve challenging crystal structures. In the course of these studies, we often need to develop and implement new theoretical models and computational algorithms in order to make the studies computationally feasible.

Click on the tabs above to learn more about our research group, or take a look at some of our recent Open Access review articles and press:

People interested in joining the group should email Prof. Beran.

The Beran group, Jan 2018. Left to right: Prof. Greg Beran, Chandler Greenwell, Watit Sontising, Jessica McKinley, Dominique Nocito, and Pablo Unzueta.