Tom Miller was born in San Diego, California and grew up in College Station, Texas. After completing his undergraduate degree at Texas A&M University, he attended graduate school in the UK on a British Marshall Scholarship and received his Ph.D. from Oxford University in 2005, working with David Clary and David Manolopoulos. Tom then returned to the US for a postdoctoral fellowship at UC Berkeley to work with David Chandler and Bill Miller. He joined the faculty of the California Institute of Technology in 2008 and was promoted to full professor in 2013. While at Caltech, Tom has received awards that include the Sloan Research Fellowship, NSF CAREER Award, Associated Students of Caltech Teaching Award, Dreyfus Teacher-Scholar Award, and the 2015 ACS Early-Career Award in Theoretical Chemistry.
Feizhi earned his PhD in theoretical and computational chemistry from the University of Washington, Seattle, for his work on developing excited-state electronic structure methods to understand nonlinear optical processes. His current work focuses on developing quantum embedding methods based on mean-field theory to understand inhomogeneous photo-catalysis for CO2 reduction.
Ioan earned his PhD in computational condensed matter physics from the University of Edinburgh, UK, for his work on solid hydrogen at extreme conditions. His current work aims at understanding inter-molecular interaction in liquids through multi-dimensional spectroscopy simulations.
Philip earned his PhD in Chemistry from Yale University for his work on non-adiabatic ring polymer molecular dynamics and orthogonality-constrained density functional theory. As a DFG postdoctoral fellow, his current research focuses on the development and application of mixed quantum-classical methods to study chemical processes at interfaces.
Stephen earned his PhD in Physics from City University of New York for his work on nuclear magnetic resonance studies of next-generation battery electrolytes. As an AGEP postdoctoral fellow, his current research focuses on using simulation in tandem with experimental methods to study disruptive battery chemistries.
Tamara received her PhD in Chemistry from ETH Zurich in 2018. As an SNSF postdoctoral fellow, she now works on the development and application of molecular-orbital-based machine learning.
During his PhD program at UC Irvine, Saleh studied adsorption of organic compounds on indoor surfaces. As a postdoctoral researcher, he applies QM/MM methods, under the EMFT protocol, to study homogeneous catalysis involving transition metals.
Varun received his PhD in chemistry from University of Florida exploring solutions to the intricate problem of strong correlation in the realm of coupled cluster (CC) theory and developing methods for the accurate study of excited and ionized states. His current focus is on developing machine learning approaches for accurate prediction of response properties of molecular systems.
Xinglong received his PhD in chemistry from the University of Oxford, UK, for his work on the application of DFT methods to the study of organic and organometallic catalysis. His current work focuses on the application of the theoretical techniques developed by the group to transition metal catalysis of industrial importance.
Jorge Emiliano Deustua Stahr
Emiliano obtained his PhD in Chemistry from Michigan State University, where he developed new methodologies in quantum chemistry by merging deterministic coupled-cluster calculations with stochastic wave function sampling. Currently, he works on using machine learning to develop tractable approaches that aim for a better understanding of batteries and other condensed-phase systems.
Sebastian received a BS in chemistry/biochemistry and a minor in physics from the University of California, Santa Barbara. He was awarded the Resnick Fellowship at Caltech and his PhD work focuses on applying and developing wavefunction-in-DFT embedding methods to computationally guide the better design of liquid electrolytes in lithium-ion batteries.
Jorge obtained a BS in chemical engineering from the University of Puerto Rico at Mayaguez. His PhD work focuses on the development and analysis of high-dimensional sampling methods for the simulation of (non-)equilibrium molecular systems.
Daniel earned his BS in chemical engineering from Brown University before spending two years applying enhanced sampling methods to protein-protein complexes at D. E. Shaw Research. He received the Department of Energy Computational Sciences Graduate Fellowship to pursue his PhD work on understanding dendrite formation in lithium metal batteries and the development of next generation solid polymer electrolytes.
Matthew received a MChem in chemistry from the University of Oxford, UK. He currently uses atomistic and coarse-grained molecular dynamics simulations to investigate the behavior of proteins as they are translated by the ribosome.
Xuecheng earned a B.Sc. in chemical physics from University of Science and Technology of China. His current work is focusing on developing novel theoretical methods in quantum dynamics and applying them to the non-adiabatic processes in the condensed phase.
Jeongmin received a MS in chemistry from Sogang University, South Korea for his work on heterogeneous dynamics in soft materials. His PhD work aims at understanding a polymer electrolyte/electrode interface for battery applications.
Sherry received a BS in Chemistry/Math/Biochemistry/Molecular Biology and a minor in Computer Science from University of Wisconsin-Madison. She was awarded a Caltech graduate fellowship. Her current research focuses on developing Molecular Orbital-Based Machine Learning (MOB-ML) method for electronic structure, and nucleic acid secondary structure modeling using machine learning and molecular dynamics tools.
Roman obtained his BS in Chemistry from the University of Toronto, Canada, where he studied conductance of DNA molecules. He was awarded a Caltech graduate fellowship and he is currently working on the dynamics of various chemical systems using mixed quantum-classical approaches.
Marta obtained a bachelor’s in chemistry from the Autonomous University of Barcelona. She has been awarded a “La Caixa” Foundation postgraduate fellowship and is currently working on building models to predict nucleic acid secondary structure.
James earned his BS in Chemistry and Mathematics from the University of Michigan, Ann Arbor, where he studied transition metal catalysis and proteomics. He was awarded a NSF GRFP fellowship and is currently working on applying cost-efficient embedded mean field theory to elucidate the reactivity of polyolefin catalysts.
Jiace obtained his BS in Physics from the University of Science and Technology of China and worked on electronic structure of graphene nanoribbon using quantum embedding method. He is currently developing generalized modifications of ring-polymer molecular dynamics.
Zhuoran earned his B.Sc. in Chemistry from Peking University where he worked on anisotropic dynamics in nanoconfined soft matters. He is currently working on developing molecular orbital based machine learning methods for molecular design.
Huanghao (Doris) Mai
Doris obtained her BS in Biocomputation from Stanford University, where she worked on predicting protein-ligand binding using machine learning. She currently uses molecular dynamics simulations for mechanistic studies of complex biological systems.
GS = Graduate Student, PD = Postdoc, UG = Undergraduate
Nandini Ananth (PD)
Bernardo Araujo (GS)
Taylor Barnes (GS)
Software Scientist, MolSSI
Franziska Bell (PD)
Data Science Manager, Uber
Nick Boekelheide (GS)
Leanne Chen (PD)
University of Guelph
Connor Coley (UG)
Lila Forte (GS)
University of Colorado Boulder
Todd Gingrich (UG)
Jason Goodpaster (GS)
University of Minnesota
Pengfei Huo (PD)
University of Rochester
Jakub Kaminski (PD)
Paul Scherrer Institute, Zurich
Arvind Kannan (UG)
Josh Kretchmer (GS)
Joonho Lee (GS)
Matt Mayers (UG)
Artur Menzeleev (GS)
Michiel Niesen (GS)
Romelia Salomón-Ferrer (PD)
Brett Savoie (PD)
Eric Sundstrom (PD)
Reid Van Lehn (PD)
University of Wisconsin
Connie Wang (GS)
Mike Webb (GS)
Ralph Welsch (PD)
Matt Welborn (PD)
Software Scientist, MolSSI
Bin Zhang (GS)