Thomas F. Miller - Publications

Affiliations: 
California Institute of Technology, Pasadena, CA 
Area:
Theory and simulation of chemical, biochemical, and soft matter systems
Website:
http://millergroup.caltech.edu/Miller_Group/Tom_Miller.html

95 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Lawniczak JJ, Zhang X, Christianson M, Bailey B, Bremer S, Barcia S, Mukhopadhyay S, Klosin J, Miller TF. Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin Catalysis. The Journal of Physical Chemistry. A. PMID 36137217 DOI: 10.1021/acs.jpca.2c04038  0.711
2022 Qiao Z, Christensen AS, Welborn M, Manby FR, Anandkumar A, Miller TF. Informing geometric deep learning with electronic interactions to accelerate quantum chemistry. Proceedings of the National Academy of Sciences of the United States of America. 119: e2205221119. PMID 35901215 DOI: 10.1073/pnas.2205221119  0.582
2022 Begušić T, Tao X, Blake GA, Miller TF. Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy. The Journal of Chemical Physics. 156: 131102. PMID 35395895 DOI: 10.1063/5.0087156  0.303
2021 Christensen AS, Sirumalla SK, Qiao Z, O'Connor MB, Smith DGA, Ding F, Bygrave PJ, Anandkumar A, Welborn M, Manby FR, Miller TF. OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy. The Journal of Chemical Physics. 155: 204103. PMID 34852495 DOI: 10.1063/5.0061990  0.588
2021 Dommer A, Casalino L, Kearns F, Rosenfeld M, Wauer N, Ahn SH, Russo J, Oliveira S, Morris C, Bogetti A, Trifan A, Brace A, Sztain T, Clyde A, Ma H, ... ... Miller T, et al. #COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol. Biorxiv : the Preprint Server For Biology. PMID 34816263 DOI: 10.1101/2021.11.12.468428  0.551
2021 Li B, Zhang X, Stauber JM, Miller TF, Spokoyny AM. Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters. The Journal of Physical Chemistry. A. PMID 34240867 DOI: 10.1021/acs.jpca.1c03927  0.685
2021 Li B, Zhang X, Stauber JM, Miller TF, Spokoyny AM. Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters. The Journal of Physical Chemistry. A. PMID 34240867 DOI: 10.1021/acs.jpca.1c03927  0.685
2021 Xiong S, Shoshani MM, Zhang X, Spinney HA, Nett AJ, Henderson BS, Miller TF, Agapie T. Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation. Journal of the American Chemical Society. PMID 33885285 DOI: 10.1021/jacs.1c00566  0.674
2020 Qiao Z, Welborn M, Anandkumar A, Manby FR, Miller TF. OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features. The Journal of Chemical Physics. 153: 124111. PMID 33003742 DOI: 10.1063/5.0021955  0.583
2020 Stauber JM, Schwan J, Zhang X, Axtell J, Jung D, McNicholas BJ, Oyala PH, Martinolich AJ, Winkler JR, See KA, Miller TF, Gray HB, Spokoyny AM. A Super-Oxidized Radical Cationic Icosahedral Boron Cluster. Journal of the American Chemical Society. PMID 32646209 DOI: 10.1021/Jacs.0C06159  0.686
2020 Chen LD, Lawniczak JJ, Ding F, Bygrave PJ, Riahi S, Manby FR, Mukhopadhyay S, Miller TF. Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis. Journal of Chemical Theory and Computation. PMID 32441933 DOI: 10.1021/Acs.Jctc.0C00169  0.743
2020 Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF, Mitrushchenkov A, Peterson KA, Polyak I, et al. The Molpro quantum chemistry package. The Journal of Chemical Physics. 152: 144107. PMID 32295355 DOI: 10.1063/5.0005081  0.341
2020 Tao X, Shushkov P, Miller TF. Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches. The Journal of Chemical Physics. 152: 124117. PMID 32241127 DOI: 10.1063/1.5144307  0.424
2020 Korol R, Rosa-Raíces JL, Bou-Rabee N, Miller TF. Dimension-free path-integral molecular dynamics without preconditioning. The Journal of Chemical Physics. 152: 104102. PMID 32171215 DOI: 10.1063/1.5134810  0.792
2019 Rosa-Raíces JL, Zhang B, Miller TF. Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals. The Journal of Chemical Physics. 151: 164120. PMID 31675892 DOI: 10.1063/1.5125455  0.469
2019 Shushkov P, Miller TF. Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature. The Journal of Chemical Physics. 151: 134107. PMID 31594328 DOI: 10.1063/1.5121749  0.374
2019 Korol R, Bou-Rabee N, Miller TF. Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics. The Journal of Chemical Physics. 151: 124103. PMID 31575166 DOI: 10.1063/1.5120282  0.789
2019 Magdau IB, Mead GJ, Blake GA, Miller TF. Interpretation of the THz-THz-Raman Spectrum of Bromoform. The Journal of Physical Chemistry. A. PMID 31329439 DOI: 10.1021/Acs.Jpca.9B05165  0.34
2019 Yao Y, Shushkov P, Miller TF, Giapis KP. Direct dioxygen evolution in collisions of carbon dioxide with surfaces. Nature Communications. 10: 2294. PMID 31127109 DOI: 10.1038/S41467-019-10342-6  0.316
2019 Lee SJR, Welborn M, Manby FR, Miller TF. Projection-Based Wavefunction-in-DFT Embedding. Accounts of Chemical Research. PMID 30969117 DOI: 10.1021/Acs.Accounts.8B00672  0.413
2019 Cheng L, Welborn M, Christensen AS, Miller TF. A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules. The Journal of Chemical Physics. 150: 131103. PMID 30954042 DOI: 10.1063/1.5088393  0.347
2019 Tao X, Shushkov P, Miller TF. A Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping. The Journal of Physical Chemistry. A. PMID 30794746 DOI: 10.1021/Acs.Jpca.9B00877  0.374
2019 Lee SJR, Ding F, Manby FR, Miller TF. Analytical gradients for projection-based wavefunction-in-DFT embedding The Journal of Chemical Physics. 151: 064112. DOI: 10.1063/1.5109882  0.349
2019 Eldridge DL, Korol R, Lloyd MK, Turner AC, Webb MA, Miller TF, Stolper DA. Comparison of Experimental vs Theoretical Abundances of 13CH3D and 12CH2D2 for Isotopically Equilibrated Systems from 1 to 500 °C Acs Earth and Space Chemistry. 3: 2747-2764. DOI: 10.1021/acsearthspacechem.9b00244  0.752
2018 Webb MA, Yamamoto U, Savoie BM, Wang ZG, Miller TF. Globally Suppressed Dynamics in Ion-Doped Polymers. Acs Macro Letters. 7: 734-738. PMID 35632956 DOI: 10.1021/acsmacrolett.8b00237  0.603
2018 Davis VK, Bates CM, Omichi K, Savoie BM, Momčilović N, Xu Q, Wolf WJ, Webb MA, Billings KJ, Chou NH, Alayoglu S, McKenney RK, Darolles IM, Nair NG, Hightower A, ... ... Miller TF, et al. Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells. Science (New York, N.Y.). 362: 1144-1148. PMID 30523107 DOI: 10.1126/Science.Aat7070  0.613
2018 Welborn M, Manby FR, Miller TF. Even-handed subsystem selection in projection-based embedding. The Journal of Chemical Physics. 149: 144101. PMID 30316266 DOI: 10.1063/1.5050533  0.367
2018 Welborn M, Cheng L, Miller TF. Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis. Journal of Chemical Theory and Computation. PMID 30040892 DOI: 10.1021/Acs.Jctc.8B00636  0.36
2018 Kretchmer JS, Boekelheide N, Warren JJ, Winkler JR, Gray HB, Miller TF. Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein. Proceedings of the National Academy of Sciences of the United States of America. PMID 29844178 DOI: 10.1073/Pnas.1805719115  0.778
2018 Chapovetsky A, Welborn M, Luna JM, Haiges R, Miller TF, Marinescu SC. Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO Reduction. Acs Central Science. 4: 397-404. PMID 29632886 DOI: 10.1021/Acscentsci.7B00607  0.329
2018 Tao X, Shushkov P, Miller TF. Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics. The Journal of Chemical Physics. 148: 102327. PMID 29544332 DOI: 10.1063/1.5005544  0.409
2018 Webb MA, Yamamoto U, Savoie BM, Wang Z, Miller TF. Globally Suppressed Dynamics in Ion-Doped Polymers Acs Macro Letters. 7: 734-738. DOI: 10.1021/Acsmacrolett.8B00237  0.646
2017 Niesen MJM, Marshall SS, Miller TF, Clemons WM. Improving membrane protein expression by optimizing integration efficiency. The Journal of Biological Chemistry. PMID 28918393 DOI: 10.1074/Jbc.M117.813469  0.627
2017 Ding F, Tsuchiya T, Manby FR, Miller TF. Linear-response time-dependent embedded mean-field theory. Journal of Chemical Theory and Computation. PMID 28783359 DOI: 10.1021/Acs.Jctc.7B00666  0.343
2017 Pennifold RC, Bennie SJ, Miller TF, Manby FR. Correcting density-driven errors in projection-based embedding. The Journal of Chemical Physics. 146: 084113. PMID 28249446 DOI: 10.1063/1.4974929  0.333
2017 Ding F, Manby FR, Miller TF. Embedded mean-field theory with block-orthogonalized partitioning. Journal of Chemical Theory and Computation. PMID 28245122 DOI: 10.1021/Acs.Jctc.6B01065  0.339
2017 Savoie BM, Webb MA, Miller TF. Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes. The Journal of Physical Chemistry Letters. PMID 28075599 DOI: 10.1021/Acs.Jpclett.6B02662  0.633
2017 Webb MA, Wang Y, Braams BJ, Bowman JM, Miller TF. Equilibrium clumped-isotope effects in doubly substituted isotopologues of ethane Geochimica Et Cosmochimica Acta. 197: 14-26. DOI: 10.1016/J.Gca.2016.10.001  0.653
2017 Lee SJ, Miyamoto K, Ding F, Manby FR, Miller TF. Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods Chemical Physics Letters. 683: 375-382. DOI: 10.1016/J.Cplett.2017.04.059  0.353
2016 Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, et al. New methods: general discussion. Faraday Discussions. PMID 27929586 DOI: 10.1039/C6Fd90075E  0.756
2016 Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, ... ... Miller TF, et al. Application to large systems: general discussion. Faraday Discussions. PMID 27929584 DOI: 10.1039/C6Fd90076C  0.74
2016 Welsch R, Song K, Shi Q, Althorpe SC, Miller TF. Non-equilibrium dynamics from RPMD and CMD. The Journal of Chemical Physics. 145: 204118. PMID 27908103 DOI: 10.1063/1.4967958  0.646
2016 Miyamoto K, Miller TF, Manby FR. Fock-matrix corrections in density-functional theory, and use in embedded mean-field theory. Journal of Chemical Theory and Computation. PMID 27749063 DOI: 10.1021/Acs.Jctc.6B00685  0.351
2016 Welsch R, Driscoll E, Dawlaty JM, Miller TF. Molecular Seesaw: How Increased Hydrogen Bonding Can Hinder Excited-state Proton Transfer. The Journal of Physical Chemistry Letters. PMID 27556887 DOI: 10.1021/Acs.Jpclett.6B01391  0.321
2016 Marshall SS, Niesen MJ, Müller A, Tiemann K, Saladi SM, Galimidi RP, Zhang B, Clemons WM, Miller TF. A Link between Integral Membrane Protein Expression and Simulated Integration Efficiency. Cell Reports. PMID 27524616 DOI: 10.1016/J.Celrep.2016.07.042  0.663
2016 Huo P, Uyeda C, Goodpaster JD, Peters JC, Miller TF. Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst Acs Catalysis. 6: 6114-6123. DOI: 10.1021/Acscatal.6B01387  0.704
2016 Pesko DM, Webb MA, Jung Y, Zheng Q, Miller TF, Coates GW, Balsara NP. Universal Relationship between Conductivity and Solvation-Site Connectivity in Ether-Based Polymer Electrolytes Macromolecules. 49: 5244-5255. DOI: 10.1021/Acs.Macromol.6B00851  0.646
2016 Pesko DM, Jung Y, Hasan AL, Webb MA, Coates GW, Miller TF, Balsara NP. Effect of monomer structure on ionic conductivity in a systematic set of polyester electrolytes Solid State Ionics. 289: 118-124. DOI: 10.1016/J.Ssi.2016.02.020  0.634
2016 Van Lehn RC, Zhang B, Miller TF. Determinants of Multispanning Membrane Protein Integration Mediated by the Sec Translocon Biophysical Journal. 110: 56a-57a. DOI: 10.1016/J.Bpj.2015.11.372  0.398
2015 Webb MA, Jung Y, Pesko DM, Savoie BM, Yamamoto U, Coates GW, Balsara NP, Wang ZG, Miller TF. Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes. Acs Central Science. 1: 198-205. PMID 27162971 DOI: 10.1021/Acscentsci.5B00195  0.642
2015 Fornace ME, Lee J, Miyamoto K, Manby FR, Miller TF. Embedded Mean-Field Theory. Journal of Chemical Theory and Computation. 11: 568-580. PMID 26580914 DOI: 10.1021/Ct5011032  0.329
2015 Kretchmer JS, Miller TF. Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer. Inorganic Chemistry. PMID 26440812 DOI: 10.1021/Acs.Inorgchem.5B01821  0.8
2015 Van Lehn RC, Zhang B, Miller TF. Regulation of multispanning membrane protein topology via post-translational annealing. Elife. 4. PMID 26408961 DOI: 10.7554/Elife.08697  0.403
2015 Bennie SJ, Stella M, Miller TF, Manby FR. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. The Journal of Chemical Physics. 143: 024105. PMID 26178088 DOI: 10.1063/1.4923367  0.347
2015 Lehn RCV, Zhang B, Miller TF. Author response: Regulation of multispanning membrane protein topology via post-translational annealing Elife. DOI: 10.7554/Elife.08697.024  0.35
2015 Barnes TA, Kaminski JW, Borodin O, Miller TF. Ab initio characterization of the electrochemical stability and solvation properties of condensed-phase ethylene carbonate and dimethyl carbonate mixtures Journal of Physical Chemistry C. 119: 3865-3880. DOI: 10.1021/Jp510882G  0.366
2015 Webb MA, Savoie BM, Wang ZG, Miller TF. Chemically Specific Dynamic Bond Percolation Model for Ion Transport in Polymer Electrolytes Macromolecules. 48: 7346-7358. DOI: 10.1021/Acs.Macromol.5B01437  0.653
2014 Goodpaster JD, Barnes TA, Manby FR, Miller TF. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. The Journal of Chemical Physics. 140: 18A507. PMID 24832315 DOI: 10.1063/1.4864040  0.73
2014 Menzeleev AR, Bell F, Miller TF. Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions. The Journal of Chemical Physics. 140: 064103. PMID 24527896 DOI: 10.1063/1.4863919  0.803
2014 Webb MA, Miller TF. Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane. The Journal of Physical Chemistry. A. 118: 467-74. PMID 24372450 DOI: 10.1021/Jp411134V  0.661
2013 Huo P, Miller TF, Coker DF. Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics. The Journal of Chemical Physics. 139: 151103. PMID 24160492 DOI: 10.1063/1.4826163  0.397
2013 Barnes TA, Goodpaster JD, Manby FR, Miller TF. Accurate basis set truncation for wavefunction embedding. The Journal of Chemical Physics. 139: 024103. PMID 23862925 DOI: 10.1063/1.4811112  0.725
2013 Kretchmer JS, Miller TF. Direct simulation of proton-coupled electron transfer across multiple regimes. The Journal of Chemical Physics. 138: 134109. PMID 23574210 DOI: 10.1063/1.4797462  0.813
2013 Warren JJ, Menzeleev AR, Kretchmer JS, Miller TF, Gray HB, Mayer JM. Long Range Proton-Coupled Electron Transfer Reactions of Bis(imidazole) Iron Tetraphenylporphyrins Linked to Benzoates. The Journal of Physical Chemistry Letters. 4: 519-523. PMID 23493584 DOI: 10.1021/Jz400029W  0.756
2013 Habershon S, Manolopoulos DE, Markland TE, Miller TF. Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry. 64: 387-413. PMID 23298242 DOI: 10.1146/Annurev-Physchem-040412-110122  0.606
2012 Goodpaster JD, Barnes TA, Manby FR, Miller TF. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes. The Journal of Chemical Physics. 137: 224113. PMID 23248993 DOI: 10.1063/1.4770226  0.724
2012 Zhang B, Miller TF. Long-timescale dynamics and regulation of Sec-facilitated protein translocation. Cell Reports. 2: 927-37. PMID 23084746 DOI: 10.1016/J.Celrep.2012.08.039  0.436
2012 Manby FR, Stella M, Goodpaster JD, Miller TF. A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation. 8: 2564-2568. PMID 22904692 DOI: 10.1021/Ct300544E  0.709
2012 Zhang B, Miller TF. Direct simulation of early-stage Sec-facilitated protein translocation. Journal of the American Chemical Society. 134: 13700-7. PMID 22852862 DOI: 10.1021/Ja3034526  0.41
2012 Ananth N, Miller TF. Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer Molecular Physics. 110: 1009-1015. DOI: 10.1080/00268976.2012.686641  0.801
2011 Boekelheide N, Salomón-Ferrer R, Miller TF. Dynamics and dissipation in enzyme catalysis. Proceedings of the National Academy of Sciences of the United States of America. 108: 16159-63. PMID 21930950 DOI: 10.1073/Pnas.1106397108  0.335
2011 Menzeleev AR, Ananth N, Miller TF. Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods. The Journal of Chemical Physics. 135: 074106. PMID 21861555 DOI: 10.1063/1.3624766  0.777
2011 Goodpaster JD, Barnes TA, Miller TF. Embedded density functional theory for covalently bonded and strongly interacting subsystems. The Journal of Chemical Physics. 134: 164108. PMID 21528951 DOI: 10.1063/1.3582913  0.736
2010 Ananth N, Miller TF. Exact quantum statistics for electronically nonadiabatic systems using continuous path variables. The Journal of Chemical Physics. 133: 234103. PMID 21186854 DOI: 10.1063/1.3511700  0.797
2010 Goodpaster JD, Ananth N, Manby FR, Miller TF. Exact nonadditive kinetic potentials for embedded density functional theory. The Journal of Chemical Physics. 133: 084103. PMID 20815556 DOI: 10.1063/1.3474575  0.786
2010 Zhang B, Miller TF. 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. 107: 5399-404. PMID 20203009 DOI: 10.1073/Pnas.0914752107  0.382
2010 Menzeleev AR, Miller TF. Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids. The Journal of Chemical Physics. 132: 034106. PMID 20095727 DOI: 10.1063/1.3292576  0.788
2008 Miller TF. Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid. The Journal of Chemical Physics. 129: 194502. PMID 19026061 DOI: 10.1063/1.3013357  0.401
2007 Miller TF, Vanden-Eijnden E, Chandler D. 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. 104: 14559-64. PMID 17726097 DOI: 10.1073/Pnas.0705830104  0.513
2006 Miller TF, Clary DC. Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method. The Journal of Physical Chemistry. A. 110: 731-40. PMID 16405347 DOI: 10.1021/Jp055108L  0.53
2006 Braams BJ, Miller TF, Manolopoulos DE. Sum rule constraints on Kubo-transformed correlation functions Chemical Physics Letters. 418: 179-184. DOI: 10.1016/J.Cplett.2005.10.127  0.528
2005 Miller TF, Manolopoulos DE. Quantum diffusion in liquid water from ring polymer molecular dynamics. The Journal of Chemical Physics. 123: 154504. PMID 16252959 DOI: 10.1063/1.2074967  0.606
2005 Miller TF, Clary DC, Meijer AJ. Collision-induced conformational changes in glycine. The Journal of Chemical Physics. 122: 244323. PMID 16035773 DOI: 10.1063/1.1927527  0.718
2005 Miller TF, Manolopoulos DE. Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics. The Journal of Chemical Physics. 122: 184503. PMID 15918725 DOI: 10.1063/1.1893956  0.595
2005 Miller TF, Manolopoulos DE, Madden PA, Konieczny M, Oberhofer H. Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]. The Journal of Chemical Physics. 122: 57101; author reply . PMID 15740356 DOI: 10.1063/1.1839867  0.573
2005 Miller TF, Clary DC. Torsional anharmonicity in the conformational thermodynamics of flexible molecules Molecular Physics. 103: 1573-1578. DOI: 10.1080/00268970500096145  0.552
2004 Miller TF, Clary DC. Quantum free energies of the conformers of glycine on an ab initio potential energy surface Physical Chemistry Chemical Physics. 6: 2563-2571. DOI: 10.1039/B314644H  0.54
2004 Miller TF, Clary DC. Predicting conformations of biomolecules: Application to a noradrenaline analogue Journal of Physical Chemistry B. 108: 2484-2488. DOI: 10.1021/Jp037444C  0.491
2003 Miller TF, Clary DC. Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules Journal of Chemical Physics. 119: 68-76. DOI: 10.1063/1.1568727  0.532
2002 Miller TF, Eleftheriou M, Pattnaik P, Ndirango A, Newns D, Martyna GJ. Symplectic quaternion scheme for biophysical molecular dynamics Journal of Chemical Physics. 116: 8649-8659. DOI: 10.1063/1.1473654  0.357
2002 Miller TF, Clary DC. Torsional path integral Monte Carlo method for the quantum simulation of large molecules Journal of Chemical Physics. 116: 8262-8269. DOI: 10.1063/1.1467342  0.552
2001 Miller JS, Poliakoff ED, Miller TF, Natalense APP, Lucchese RR. Excitation of the symmetry forbidden bending mode in molecular photoionization Journal of Chemical Physics. 114: 4496-4504. DOI: 10.1063/1.1349090  0.34
1999 Miller TF, Hall MB. Structural and bonding trends in platinum-carbon clusters Journal of the American Chemical Society. 121: 7389-7396. DOI: 10.1021/Ja990854N  0.464
1998 Miller TF, Strout DL, Hall MB. Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine Organometallics. 17: 4161-4168. DOI: 10.1021/Om980144A  0.502
1998 Strout DL, Miller TF, Hall MB. Structure and stability of palladium-carbon cations Journal of Physical Chemistry A. 102: 6307-6310. DOI: 10.1021/Jp980640C  0.47
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