Miller, Thomas F.

Article from CaltechAUTHORS

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• Huo, Pengfei and Miller, Thomas F., III (2015) Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems; Physical Chemistry Chemical Physics; Vol. 17; No. 46; 30914-30924; 10.1039/c5cp02517f
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• Menzeleev, Artur R. and Bell, Franziska, et el. (2014) Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions; Journal of Chemical Physics; Vol. 140; No. 6; Art. No. 064103; 10.1063/1.4863919
• Webb, Michael A. and Miller, Thomas F., III (2013) Position-Specific and Clumped Stable Isotope Studies: Comparison of the Urey and Path-Integral Approaches for Carbon Dioxide, Nitrous Oxide, Methane, and Propane; Journal of Physical Chemistry A; 10.1021/jp411134v
• Huo, Pengfei and Miller, Thomas F., III, et el. (2013) Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics; Journal of Chemical Physics; Vol. 139; No. 15; Art. No. 151103; 10.1063/1.4826163
• Barnes, Taylor A. and Goodpaster, Jason D., et el. (2013) Accurate basis set truncation for wavefunction embedding; Journal of Chemical Physics; Vol. 139; No. 2; Art. No. 024103; 10.1063/1.4811112
• Kretchmer, Joshua S. and Miller, Thomas F., III (2013) Direct simulation of proton-coupled electron transfer across multiple regimes; Journal of Chemical Physics; Vol. 138; No. 13; Art. No. 134109; 10.1063/1.4797462
• Habershon, Scott and Manolopoulos, David E., et el. (2013) Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space; Annual Review of Physical Chemistry; Vol. 64; 387-413; 10.1146/annurev-physchem-040412-110122
• Warren, Jeffrey J. and Menzeleev, Artur R., et el. (2013) Long-Range Proton-Coupled Electron-Transfer Reactions of Bis(imidazole) Iron Tetraphenylporphyrins Linked to Benzoates; Journal of Physical Chemistry Letters; Vol. 4; No. 3; 519-523; PMCID PMC3593309; 10.1021/jz400029w
• Mayers, Matthew Z. and Kaminski, Jakub W., et el. (2012) Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries; Journal of Physical Chemistry C; Vol. 116; No. 50; 26214-26221; 10.1021/jp309321w
• Goodpaster, Jason D. and Barnes, Taylor A., et el. (2012) Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes; Journal of Chemical Physics; Vol. 137; No. 22; Art. No. 224113; 10.1063/1.4770226
• Zhang, Bin and Miller, Thomas F., III (2012) Long-Timescale Dynamics and Regulation of Sec-Facilitated Protein Translocation; Cell Reports; Vol. 2; No. 4; 927-937; PMCID PMC3483636; 10.1016/j.celrep.2012.08.039
• Zhang, Bin and Miller, Thomas F., III (2012) Direct Simulation of Early-Stage Sec-Facilitated Protein Translocation; Journal of the American Chemical Society; Vol. 134; No. 33; 13700-13707; PMCID PMC3431202; 10.1021/ja3034526
• Manby, Frederick R. and Stella, Martina, et el. (2012) Simple, Exact Density-Functional-Theory Embedding Scheme; Journal of Chemical Theory and Computation; Vol. 8; No. 8; 2564-2568; 10.1021/ct300544e
• Padilla Araujo, Bernardo Sosa and Miller, Thomas, et el. (2012) In Silico Screening of Computational Enzyme Designs; Protein Science; Vol. 21; No. S1; 132
• Ananth, Nandini and Miller, Thomas F., III (2012) Flux-correlation approach to characterizing reaction pathways in quantum systems: a study of condensed-phase proton-coupled electron transfer; Molecular Physics; Vol. 110; No. 9-10; 1009-1015; 10.1080/00268976.2012.686641
• Boekelheide, Nicholas and Salomόn-Ferrer, Romelia, et el. (2011) Dynamics and dissipation in enzyme catalysis; Proceedings of the National Academy of Sciences of the United States of America; Vol. 108; No. 39; 16159-16163; PMCID PMC3182692; 10.1073/pnas.1106397108
• Menzeleev, Artur R. and Ananth, Nandini, et el. (2011) Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods; Journal of Chemical Physics; Vol. 135; No. 7; Art. No. 074106; 10.1063/1.3624766
• Goodpaster, Jason D. and Barnes, Taylor A., et el. (2011) Embedded density functional theory for covalently bonded and strongly interacting subsystems; Journal of Chemical Physics; Vol. 134; No. 16; Art. No. 164108; 10.1063/1.3582913
• Ananth, Nandini and Miller, Thomas F., III (2010) Exact quantum statistics for electronically nonadiabatic systems using continuous path variables; Journal of Chemical Physics; Vol. 133; No. 23; Art. No. 234103; 10.1063/1.3511700
• Goodpaster, Jason D. and Ananth, Nandini, et el. (2010) Exact nonadditive kinetic potentials for embedded density functional theory; Journal of Chemical Physics; Vol. 133; No. 8; Art. No. 084103; 10.1063/1.3474575
• Adelman, Joshua L. and Chodera, John D., et el. (2010) The Mechanical Properties of PCNA: Implications for the Loading and Function of a DNA Sliding Clamp; Biophysical Journal; Vol. 98; No. 12; 3062-3069; 10.1016/j.bpj.2010.03.056
• Zhang, Bin and Miller, Thomas F., III (2010) Hydrophobically stabilized open state for the lateral gate of the Sec translocon; Proceedings of the National Academy of Sciences of the United States of America; Vol. 107; No. 12; 5399-5404; PMCID PMC2851780; 10.1073/pnas.0914752107
• Menzeleev, Artur R. and Miller, Thomas F., III (2010) Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids; Journal of Chemical Physics; Vol. 132; No. 3; Art. No. 034106; 10.1063/1.3292576
• Miller, Thomas F., III (2008) Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid; Journal of Chemical Physics; Vol. 129; No. 19; Art. No. 194502; 10.1063/1.3013357
• Miller, Thomas F., III and Vanden-Eijnden, Eric, et el. (2007) Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain; Proceedings of the National Academy of Sciences of the United States of America; Vol. 104; No. 37; 14559-14564; PMCID PMC1955457; 10.1073/pnas.0705830104
• Miller, Thomas F., III and Predescu, Cristian (2007) Sampling diffusive transition paths; Journal of Chemical Physics; Vol. 126; No. 14; Art. No. 144102; 10.1103/10.1063/1.2712444
• Miller, Thomas F., III and Manolopolous, David E. (2005) Quantum diffusion in liquid water from ring polymer molecular dynamics; Journal of Chemical Physics; Vol. 123; No. 15; Art. No. 154504; 10.1063/1.2074967
• Miller, Thomas F., III and Clary, David C., et el. (2005) Collision-induced conformational changes in glycine; Journal of Chemical Physics; Vol. 122; No. 24; Art. No. 244323; 10.1063/1.1927527
• Miller, Thomas F., III and Clary, David C. (2005) Torsional anharmonicity in the conformational thermodynamics of flexible molecules; Molecular Physics; Vol. 103; No. 11-12; 1573-1578; 10.1080/00268970500096145
• Miller, Thomas F., III and Manolopolous, David E. (2005) Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics; Journal of Chemical Physics; Vol. 122; No. 18; Art. No. 184503; 10.1063/1.1893956
• Miller, Thomas F., III and Manolopolous, David E., et el. (2005) Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]; Journal of Chemical Physics; Vol. 122; No. 5; Art. No. 057101; 10.1063/1.1839867
• Miller, Thomas F., III and Clary, David C. (2004) Quantum free energies of the conformers of glycine on an ab initio potential energy surface; Physical Chemistry Chemical Physics; Vol. 6; No. 10; 2563-2571; 10.1039/b314644h
• Nanjia, Shikha and Jasper, Ahren W., et el. (2004) Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method; Journal of Chemical Physics; Vol. 120; No. 8; 3586-3597; 10.1063/1.1641019
• Miller, Thomas F., III and Clary, David C. (2003) Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules; Journal of Chemical Physics; Vol. 119; No. 1; 68-76; 10.1063/1.1568727
• Miller, T. F., III and Eleftheriou, M., et el. (2002) Symplectic quaternion scheme for biophysical molecular dynamics; Journal of Chemical Physics; Vol. 116; No. 20; 8649-8659; 10.1063/1.1473654
• Miller, Thomas F., III and Clary, David C. (2002) Torsional path integral Monte Carlo method for the quantum simulation of large molecules; Journal of Chemical Physics; Vol. 116; No. 19; 8262-8269; 10.1063/1.1467342
• Miller, J. Scott and Poliakoff, E. D., et el. (2001) Excitation of the symmetry forbidden bending mode in molecular photoionization; Journal of Chemical Physics; Vol. 114; No. 10; 4496-4504; 10.1063/1.1349090
• Miller, Thomas F., III and Hall, Michael B. (1999) Structural and bonding trends in platinum-carbon clusters; Journal of the American Chemical Society; Vol. 121; No. 32; 7389-7396; 10.1021/ja990854n
• Miller, Thomas F., III and Strout, Douglas L., et el. (1998) Linear Semibridging Carbonyls. 6. Structure and Bonding in the Dimers of 17-Electron Tantalum Hexacarbonyl and Tetracarbonyl Diphosphine; Organometallics; Vol. 17; No. 19; 4164-4168; 10.1021/om980144a
• Strout, Douglas L. and Miller, Thomas F., III, et el. (1998) Structure and Stability of Palladium−Carbon Cations; Journal of Physical Chemistry A; Vol. 102; No. 31; 6307-6310; 10.1021/jp980640c