Feb 8 2020
Matthew's paper appears on eLife
Matthew Zimmer's collaboration with the von Heijne group at Stockholm on cotranslational membrane protein integration is now published on eLife (link). Congratulations, Matthew!
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.
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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.
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
Dec 7 2020
Jorge and Jiace's work accepted for publication at JCP
Jorge Rosa and Jiace Sun's recent collaboration with Nawaf Bou-Rabee from Rutgers on a generalization of dimension-free T-RPMD and PIMD integrators is accepted for publication in the Journal of Chemical Physics (arXiv link). Well done to all!
Sep 30 2020
Ioan's work accepted for publication at ACS's Chemistry of Materials
Ioan-Bogdan Magdau and collaborators' recent work on the experimental and theoretical characterization of a new polymer binder for lithium-ion batteries has been accepted for publication in the journal Chemistry of Materials (link). Congratulations, Ioan!
Sep 11 2020
Ioan's article accepted for publication at JPCB
Ioan-Bogdan Magdau and collaborators' recent work on a re-examination of the 2D-TTR spectrum of halogenated methane has been accepted for publication on the Journal of Physical Chemistry B (link). Congratulations, Ioan!
Sep 11 2020
Zhuoran's work in press at JCP as Editor's Pick
Zhouran Qiao and collaborators' recent work on a deep-learning method for obtaining energy solutions of the Schrödinger equation via symmetry-adapted atomic orbital features (arXiv link) will be published on the Journal of Chemical Physics as Editor's Pick. Well done, Zhuoran!