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Eldridge, Daniel L. and Korol, Roman, et el. (2019) Comparison of Experimental vs Theoretical Abundances of ¹³CH₃D and ¹²CH₂D₂ for Isotopically Equilibrated Systems from 1 to 500 °C ; ACS Earth and Space Chemistry; Vol. 3; No. 12; 2747-2764; 10.1021/acsearthspacechem.9b00244
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Shushkov, Philip and Miller, Thomas F., III (2019) Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature ; Journal of Chemical Physics; Vol. 151; No. 13; Art. No. 134107; 10.1063/1.5121749
Korol, Roman and Bou-Rabee, Nawaf, et el. (2019) Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics ; Journal of Chemical Physics; Vol. 151; No. 12; Art. No. 124103; 10.1063/1.5120282
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Miyamoto, Kaito and Miller, Thomas F., III, et el. (2016) Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory ; Journal of Chemical Theory and Computation; Vol. 12; No. 12; 5811-5822; 10.1021/acs.jctc.6b00685
Kretchmer, Joshua S. and Miller, Thomas F., III (2016) Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects ; Faraday Discussions; Vol. 195; 191-214; 10.1039/C6FD00143B
Welsch, Ralph and Song, Kai, et el. (2016) Non-equilibrium dynamics from RPMD and CMD ; Journal of Chemical Physics; Vol. 145; No. 20; Art. No. 204118; 10.1063/1.4967958
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Huo, Pengfei and Uyeda, Christopher, et el. (2016) Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst ; ACS Catalysis; Vol. 6; No. 9; 6114-6123; 10.1021/acscatal.6b01387
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Kretchmer, Joshua S. and Miller, Thomas F., III (2016) Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer ; Inorganic Chemistry; Vol. 55; No. 3; 1022-1031; 10.1021/acs.inorgchem.5b01821
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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Barnes, Taylor and Kaminski, Jakub, et el. (2015) Ab initio characterization of the electrochemical stability and solvation properties of condensed-phase ethylene carbonate and dimethyl carbonate mixtures ; Abstracts of Papers of the American Chemical Society; Vol. 249; COMP-71
Miller, Thomas F. (2015) Wavefunction embedding methods for the study of renewable energy catalysis ; Abstracts of Papers of the American Chemical Society; Vol. 249; CATL-11
Miller, Thomas (2015) New approaches to simulating biological and molecular catalysts ; Abstracts of Papers of the American Chemical Society; Vol. 249; PHYS-183
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Wang, Connie Y. and Miller, Thomas F., III (2014) Allosteric response and substrate sensitivity in peptide binding of the signal recognition particle ; Journal of Biological Chemistry; Vol. 289; No. 44; 30868-30879; PMCID PMC4215262; 10.1074/jbc.M114.584912
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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
