Computational Molecular Science

The Computational Molecular Science group develops statistical and quantum mechanical theory-driven computational methods that will significantly extend our understanding of equilibrium and non-equilibrium properties of matter from the molecular and electronic level.

Group Leader: Yang Zhang
Support: Mary Jo Anastasia

The Computational Molecular Science (CMS) group at Beckman Institute focuses on the development of statistical and quantum mechanical theory-driven computational methods that will significantly extend our understanding of equilibrium and non-equilibrium properties of matter from the molecular and electronic level and provide accurate predictions and meaningful guidance to the design, synthesis, fabrication, and utilization of novel materials. The research topics include first-principle and semi-empirical methods, large scale molecular dynamics simulations, advanced rare event sampling techniques, intelligent coarse graining and dimensionality reduction, and big data analysis – all targeted to advance molecular science. The impact of the work is amplified through close collaborations with experimentalists, synthetic chemists, materials scientists, and engineers. Our ambition is to establish a world-leading thrust in the frontier of theory-driven computational molecular science.


Person
Title
Phone
Room