We develop theoretical and computational methods to understand a variety of molecular processes, including enzyme catalysis, solar energy conversion, dendrite formation in lithium batteries, and the dynamics of soft matter and biological systems. An important aspect of this challenge is that many systems exhibit dynamics that couple vastly different timescales and lengthscales. A primary goal of our research is thus to develop new techniques that can bridge dynamical hierarchies and simulate complex dynamics.
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Ring-polymer molecular dynamics evolves Feynman path-integrals in space and time.
Coarse-grained simulations allows for the enhancement of membrane protein expression levels.
Quantum embedding provides high-level electronic structure in chemically active regions.
The connectivity of solvation sites governs ion diffusion in polymer electrolytes.
Congratulations to Jiace and Sherry for acceptance of their paper on molecular energy learning using exact Gaussian processes to the NeurIPS 2021 AI for Science Workshop!
Our colleague Vignesh Bhethanabotla has flawlessly passed his PhD candidacy exam and become a "tenured" graduate student. Well done, Vignesh!
Rui Li has finally made his way to the group offices after a first year of remote research and study. Nice to have you around, Rui!
Congratuations to Jeongmin Kim for defending his PhD thesis!