Dec 1 2019
Jiace Sun joins the group
Jiace Sun officially joins the Miller group as a graduate student. Great to have you in the team, Jiace!
Welcome to the Miller Group at Caltech
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.
Learn MoreFeatured
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.
Big news!
Our entos quantum simulation software - developed in collaboration with the group of Fred Manby at Bristol - is now available! Check it out at: www.entos.info
News
Oct 30 2019
Roman's paper accepted in ACS Earth and Space Chemistry
Congratulations to Roman Korol for the acceptance of his paper on the equilibrium abundance of clumped isotopologues of methane, which as selected as Editor's Choice in ACS Earth and Space Chemistry! (link)
Nov 1 2019
Lin and Jiace join the group
First-year graduate students Linqing Peng and Jiace Sun join the group as rotation students. Welcome!
Oct 22 2019
Sherry's paper accepted in JCTC
Congratulations to Sherry Cheng for the acceptance of her paper on regression-clustering for molecular-orbital-based machine learning, to appear in the Journal of Chemical Theory and Computation! (link)
Oct 16 2019
New paper by Stephen and Jeongmin in Materials Chemistry Frontiers
Congratulations to Stephen Munoz and Jeongmin Kim for the appearance of their paper on fluoride-ion solvation in non-aqueous electrolyte solutions in Materials Chemistry Frontiers! (link)