Overview
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:
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Tweets by Beran_Group
- Our polymorph phase diagram prediction work in Chemical Science was recently highlighted:
Today's #ChemSciPicks: Predicting the polymorph phase diagram for crystalline methanol by Gregory Beran! This fantastic work takes us closer to quantum chemistry accurately predicting crystal forms experimentally @UCR_ScienceNews @VSCHT Read the article https://t.co/BewTwEzuPu pic.twitter.com/S7am4BnxMz
— Chemical Science (@ChemicalScience) May 2, 2018 - "Predicting molecular crystal properties from first principles:
Finite-temperature thermochemistry to NMR crystallography."
G. Beran, J. Hartman, and Y. Heit.
Acc. Chem. Res., 49, 2501-2508 (2016).
- "Modeling polymorphic molecular crystals with electronic structure theory." G. Beran. Chem. Rev. 116, 5567-5613 (2016).
- "Modeling polymorphic molecular crystals with electronic structure theory." G. Beran. Chem. Rev. 116, 5567-5613 (2016).
People interested in joining the group should email Prof. Beran.
