Aug 9 2018
Matt and Sherry’s paper is covered in CE&N
Matt and Sherry’s recent paper on a transferable machine-learning method for predicting electronic structure correlation energies is featured in a CE&N article. Great news!
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.
News
Jul 30 2018
Matt and Sherry’s paper is accepted for publication at JCTC
Matt and Sherry's paper on a transferable machine-learning method for using localized molecular orbital properties to predict electronic structure correlation energies is accepted for publication in the Journal of Chemical Theory and Computation. Bravo, Matt and Sherry!