个人简介

B.S., Texas A&M University, 2000; Ph.D., University of Oxford, 2005. Assistant Professor, Caltech, 2008-13; Professor 2013-.

研究领域

The Miller research group develops 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.

Chemistry

近期论文

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"Ab initio characterization of the electrochemical stability and solvation properties of condensed-phase ethylene carbonate and dimethyl carbonate mixtures" T. A. Barnes, J. W. Kaminski, O. Borodin and T. F. Miller III, J. Phys. Chem. C, 119, 3865 (2015). (Feature Article) "Embedded mean-field theory" M. E. Fornace*, J. Lee*, K. Miyamoto*, F. R. Manby, and T. F. Miller III, J. Chem. Theory Comput., 11, 568 (2015). (Asterisks indicate equal contribution.) "Allosteric response and substrate sensitivity in peptide binding of the signal recognition particle" C. Y. Wang and T. F. Miller III, J. Biol. Chem., 289, 30868 (2014). "Accurate and systematically improvable density functional theory embedding for correlated wavefunctions" J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 140, 18A507 (2014). "Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions" A. R. Menzeleev, F. Bell, and T. F. Miller III, J. Chem. Phys., 140, 064103 (2014). "Position-specific and clumped stable isotope studies: Comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane" M. A. Webb and T. F. Miller III, J. Phys. Chem. A, 118, 467 (2014). "Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics" P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys., 139, 151103 (2013). "Accurate basis set truncation for wavefunction embedding" T. A. Barnes, J. D. Goodpaster, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 139, 024103 (2013). "Direct simulation of proton-coupled electron transfer across multiple regimes" J. S. Kretchmer and T. F. Miller III, J. Chem. Phys., 138, 134109 (2013). "Long range proton-coupled electron transfer reactions of bis(imidazole) iron tetraphenylporphyrins linked to benzoates" J. J. Warren, A. R. Menzeleev, J. S. Kretchmer, T. F. Miller III, H. B. Gray, and J. M. Mayer, J. Phys. Chem. Lett., 4, 519 (2013). "Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space" S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem., 64, 387 (2013). "Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes" J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 137, 224113 (2012). "Suppression of dendrite formation via pulse charging in rechargeable lithium metal batteries" M. Z. Mayers, J. W. Kaminski, and T. F. Miller III, J. Phys. Chem. C, 116, 26214 (2012). "Long-timescale dynamics and the regulation of Sec-facilitated protein translocation" B. Zhang and T. F. Miller III, Cell Rep., 2, 927 (2012). "Direct simulation of early-stage Sec-facilitated protein translocation" B. Zhang and T. F. Miller III, J. Am. Chem. Soc., 134, 13700 (2012). "A simple, exact density-functional-theory embedding scheme" F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput., 8, 2564 (2012). "Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer" N. Ananth and T. F. Miller III, Mol. Phys. (William H. Miller Festschrift), 110, 1009 (2012). "Dynamics and dissipation in enzyme catalysis" N. Boekelheide, R. Salomón-Ferrer, and T. F. Miller III, Proc. Nat. Acad. Sci. USA, 108, 16159 (2011). "Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods" A. R. Menzeleev, N. Ananth, and T. F. Miller III, J. Chem. Phys., 135, 074106 (2011). "Embedded density functional theory for covalently bonded and strongly interacting subsystems" J. D. Goodpaster, T. A. Barnes, and T. F. Miller III, J. Chem. Phys., 134, 164108 (2011).