Thomas F. Miller

发表

Dimension-free path-integral molecular dynamics without preconditioning

Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller, 2020, The Journal of chemical physics.

Correction to Embedded Mean-Field Theory.

Frederick R. Manby, Thomas F. Miller, Mark E. Fornace, 2015, Journal of chemical theory and computation.

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry

Andrew L. Ferguson, Thomas F. Miller, Johannes Hachmann, 2020 .

A Simple, Exact Density-Functional-Theory Embedding Scheme

Frederick R. Manby, Thomas F. Miller, Jason D. Goodpaster, 2012, Journal of chemical theory and computation.

A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules

Thomas F. Miller, Lixue Cheng, Matthew Welborn, 2019, The Journal of chemical physics.

A generalized class of strongly stable and dimension-free T-RPMD integrators

Nawaf Bou-Rabee, Thomas F. Miller, Jorge L. Rosa-Ra'ices, 2020, The Journal of chemical physics.

Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces pdf

Anima Anandkumar, Frederick R. Manby, Thomas F. Miller, 2020, ArXiv.

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature.

Thomas F. Miller, Philip Shushkov, Philip Shushkov, 2019, The Journal of chemical physics.

dynamics on cardiopulmonary function Effects of perfluorochemical distribution and elimination

Thomas F. Miller, Thomas H. Shaffer, Bart Milestone, 2013 .

Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning

Thomas F. Miller, Lixue Cheng, Nikola B. Kovachki, 2019, Journal of chemical theory and computation.

Statistical Mechanical Framework for Predicting Cellular Responses from Single-Cell Data

Thomas F. Miller, Lila Forte, Connie Wang, 2016 .

Accurate and systematically improvable quantum embedding methods for complex systems

Frederick R. Manby, Thomas F. Miller, Jason D. Goodpaster, 2014 .

Exactly embedded DFT for the efficient simulation of large systems

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2012 .

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals.

Bin Zhang, Thomas F. Miller, Jorge L. Rosa-Ra'ices, 2019, The Journal of chemical physics.

entos: A Quantum Molecular Simulation Package

Frederick R. Manby, Takashi Tsuchiya, Casper Steinmann, 2019 .

UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry pdf

Anima Anandkumar, Frederick R. Manby, Thomas F. Miller, 2021, ArXiv.

Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process pdf

Thomas F. Miller, Lixue Cheng, Jiace Sun, 2021, ArXiv.

Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory.

Thomas F. Miller, F. Manby, Kaito Miyamoto, 2016, Journal of chemical theory and computation.

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

Thomas F. Miller, Oleg Borodin, Taylor A. Barnes, 2015 .

Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes

Brett M. Savoie, Thomas F. Miller, Geoffrey W. Coates, 2015, ACS central science.

Exact quantum statistics for electronically nonadiabatic systems using continuous path variables.

Thomas F. Miller, N. Ananth, 2010, The Journal of chemical physics.

Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.

Thomas F. Miller, N. Ananth, Artur R. Menzeleev, 2011, The Journal of chemical physics.

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.

Thomas F. Miller, Thomas E. Markland, D. Manolopoulos, 2013, Annual review of physical chemistry.

Symplectic quaternion scheme for biophysical molecular dynamics

Thomas F. Miller, P. Pattnaik, M. Eleftheriou, 2002 .

Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis.

Thomas F. Miller, Matthew Welborn, Lixue Cheng, 2018, Journal of chemical theory and computation.

Energy conversion via metal nanolayers

Thomas F. Miller, F. Geiger, Paul E. Ohno, 2019, Proceedings of the National Academy of Sciences.

Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers

Thomas F. Miller, S. Tolbert, Dongwook Lee, 2021, Chemistry of Materials.

Title Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries Permalink

Thomas F. Miller, Q. Zheng, N. Balsara, 2018 .

Effect of monomer structure on ionic conductivity in a systematic set of polyester electrolytes

Thomas F. Miller, Geoffrey W. Coates, Nitash P. Balsara, 2016 .

Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

Thomas F. Miller, John M. Luna, Matthew Welborn, 2018, ACS central science.

Universal Relationship between Conductivity and Solvation-Site Connectivity in Ether-Based Polymer Electrolytes

Thomas F. Miller, Geoffrey W. Coates, Qi Zheng, 2016 .

The mechanical properties of PCNA: implications for the loading and function of a DNA sliding clamp.

Joshua L Adelman, Thomas F. Miller, Daniel Barsky, 2010, Biophysical journal.

Experimental and theoretical determinations of hydrogen isotopic equilibrium in the system CH4-H2-H2O from 3 to 200 °C

Thomas F. Miller, M. Bill, M. Conrad, 2021, Geochimica et Cosmochimica Acta.

Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane.

Michael A Webb, Thomas F. Miller, Thomas F Miller, 2014, The journal of physical chemistry. A.

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid.

Thomas F. Miller, Thomas F Miller, 2008, The Journal of chemical physics.

Equilibrium clumped-isotope effects in doubly substituted isotopologues of ethane

Thomas F. Miller, Joel M. Bowman, Bastiaan J. Braams, 2017 .

Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems.

Thomas F. Miller, P. Huo, 2015, Physical chemistry chemical physics : PCCP.

Imaging covalent bond formation by H atom scattering from graphene

Thomas F. Miller, F. Manby, A. Wodtke, 2019, Science.

Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst

Thomas F. Miller, Jonas C. Peters, Jason D. Goodpaster, 2016 .

Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries

Brett M. Savoie, Thomas F. Miller, Geoffrey W. Coates, 2018 .

Analytical gradients for projection-based wavefunction-in-DFT embedding

Frederick R. Manby, Thomas F. Miller, Feizhi Ding, 2019, The Journal of Chemical Physics.

Comparison of Experimental vs Theoretical Abundances of 13CH3D and 12CH2D2 for Isotopically Equilibrated Systems from 1 to 500 °C

Thomas F. Miller, Michael A. Webb, D. Stolper, 2019, ACS Earth and Space Chemistry.

Correcting density-driven errors in projection-based embedding.

Simon J. Bennie, Thomas F. Miller, F. Manby, 2017, The Journal of chemical physics.

Heterogeneity in Single-Molecule Observables in the Study of Supercooled Liquids

Thomas F. Miller, Thomas E. Markland, Y. Levin, 2013 .

Linear-Response Time-Dependent Embedded Mean-Field Theory.

Thomas F. Miller, T. Tsuchiya, F. Manby, 2017, Journal of chemical theory and computation.

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry.

Andrew L. Ferguson, Thomas F. Miller, A. Ferguson, 2020, The journal of physical chemistry. A.

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics.

Thomas F. Miller, Thomas F Miller, Philip Shushkov, 2017, The Journal of chemical physics.

Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping.

Thomas F. Miller, Philip Shushkov, Xuecheng Tao, 2019, The journal of physical chemistry. A.

Sum-Frequency Signals in 2D-Terahertz-Terahertz-Raman Spectroscopy.

Thomas F. Miller, G. Blake, Griffin J. Mead, 2020, The journal of physical chemistry. B.

Coherent two-dimensional terahertz-terahertz-Raman spectroscopy

Thomas F. Miller, G. Blake, R. Welsch, 2016, Proceedings of the National Academy of Sciences.

Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.

Thomas F. Miller, Artur R. Menzeleev, 2008, The Journal of chemical physics.

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells

Thomas F. Miller, C. M. Bates, Christopher M. Bates, 2018, Science.

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

Thomas F. Miller, D. Manolopoulos, H. Oberhofer, 2005, The Journal of chemical physics.

Molecular Seesaw: How Increased Hydrogen Bonding Can Hinder Excited-State Proton Transfer.

Thomas F. Miller, J. Dawlaty, R. Welsch, 2016, The journal of physical chemistry letters.

Long Range Proton-Coupled Electron Transfer Reactions of Bis(imidazole) Iron Tetraphenylporphyrins Linked to Benzoates.

Thomas F. Miller, H. Gray, J. Mayer, 2013, The journal of physical chemistry letters.

Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein

Thomas F. Miller, H. Gray, J. Winkler, 2018, Proceedings of the National Academy of Sciences.

Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

Thomas F. Miller, Lixue Cheng, Jiace Sun, 2022, The Journal of chemical physics.

Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation.

Thomas F. Miller, Xinglong Zhang, T. Agapie, 2021, Journal of the American Chemical Society.

Exploring PROTAC cooperativity with coarse-grained alchemical methods

Thomas F. Miller, M. Zimmer, Huanghao Mai, 2022, 2208.06446.

Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase

Thomas F. Miller, B. Savoie, Jeongmin Kim, 2020, The Journal of Physical Chemistry C.

Density-Based Errors in Mixed-Basis Mean-Field Electronic Structure, with Implications for Embedding and QM/MM Methods

Thomas F. Miller, Sebastian J. R. Lee, F. Manby, 2017 .

Experimental and theoretical determinations of hydrogen isotopic equilibrium in the system CH4-H2-H2O from 3 to 200C

Thomas F. Miller, M. Bill, D. Stolper, 2021 .

Excitation of the symmetry forbidden bending mode in molecular photoionization

Thomas F. Miller, R. Lucchese, J. Miller, 2001 .

Collision-induced conformational changes in glycine.

Thomas F. Miller, A. Meijer, D. C. Clary, 2005, The Journal of chemical physics.

Globally Suppressed Dynamics in Ion-Doped Polymers.

Thomas F. Miller, Zhen‐Gang Wang, Michael A. Webb, 2018, ACS macro letters.

Designing Polymer Electrolytes for Safe and High Capacity Rechargeable Lithium Batteries.

Thomas F. Miller, Thomas F Miller, Zhen‐Gang Wang, 2017, Accounts of chemical research.

Systematic computational and experimental investigation of lithium-ion transport mechanisms in polymer electrolytes

Thomas F. Miller, Zhen‐Gang Wang, G. Coates, 2016 .

Exploring PROTAC Cooperativity with Coarse-Grained Alchemical Methods

Thomas F. Miller, M. Zimmer, Huanghao Mai, 2022, The journal of physical chemistry. B.

Fluoride-ion solvation in non-aqueous electrolyte solutions

Thomas F. Miller, C. M. Bates, Christopher M. Bates, 2019, Materials Chemistry Frontiers.

Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin Catalysis.

Thomas F. Miller, Brad C. Bailey, Matthew D. Christianson, 2022, The journal of physical chemistry. A.

Compact-to-Dendritic Transition in the Reactive Deposition of Brownian Particles

Thomas F. Miller, D. Jacobson, 2022, 2204.01173.

Improving membrane protein expression by optimizing integration efficiency

Thomas F. Miller, Michiel J. M. Niesen, W. Clemons, 2017, The Journal of Biological Chemistry.

Phosphine-Phenoxide Nickel Catalysts for Ethylene/Acrylate Copolymerization: Olefin Coordination and Complex Isomerization Studies Relevant to the Mechanism of Catalysis

Thomas F. Miller, Xinglong Zhang, T. Agapie, 2022, Organometallics.

Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis.

Thomas F. Miller, P. J. Bygrave, F. Manby, 2020, Journal of chemical theory and computation.

LINEAR SEMIBRIDGING CARBONYLS. 6. STRUCTURE AND BONDING IN THE DIMERS OF 17-ELECTRON TANTALUM HEXACARBONYL AND TETRACARBONYL DIPHOSPHINE

Thomas F. Miller, M. Hall, D. Strout, 1998 .

Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters.

Alexander M. Spokoyny, Thomas F. Miller, Xinglong Zhang, 2021, The journal of physical chemistry. A.

A Super-Oxidized Radical Cationic Icosahedral Boron Cluster.

Alexander M. Spokoyny, Thomas F. Miller, H. Gray, 2020, Journal of the American Chemical Society.

Stern and Diffuse Layer Interactions during Ionic Strength Cycling

Thomas F. Miller, F. Geiger, Paul E. Ohno, 2021, The Journal of Physical Chemistry C.

A New Imaginary Term in the Second-Order Nonlinear Susceptibility from Charged Interfaces.

Thomas F. Miller, F. Geiger, Paul E. Ohno, 2021, The journal of physical chemistry letters.

Sum rule constraints on Kubo-transformed correlation functions

Thomas F. Miller, B. Braams, D. Manolopoulos, 2006 .

Quantum diffusion in liquid water from ring polymer molecular dynamics.

Thomas F. Miller, Thomas F Miller, David E Manolopoulos, 2005, The Journal of chemical physics.

Direct simulation of proton-coupled electron transfer across multiple regimes.

Thomas F. Miller, Joshua S. Kretchmer, 2013, The Journal of chemical physics.

Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer.

Thomas F. Miller, Joshua S. Kretchmer, 2016, Inorganic chemistry.

Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning.

Thomas F. Miller, Sebastian J. R. Lee, A. McCoy, 2022, The journal of physical chemistry. A.

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2017, Journal of chemical theory and computation.

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.

Frederick R Manby, Simon J Bennie, Simon J. Bennie, 2015, The Journal of chemical physics.

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2014, The Journal of chemical physics.

Accurate basis set truncation for wavefunction embedding.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2013, The Journal of chemical physics.

Quantum free energies of the conformers of glycine on an ab initio potential energy surfaceElectronic supplementary information (ESI) available: Calculated harmonic frequencies of the glycine conformers. See http://www.rsc.org/suppdata/cp/b3/b314644h/

Thomas F. Miller, D. Clary, 2004 .

Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules

Thomas F. Miller, D. Clary, 2003 .

Dihexyl-Substituted Poly(3,4-Propylenedioxythiophene) as a Dual Ionic and Electronic Conductive Cathode Binder for Lithium-Ion Batteries

Thomas F. Miller, B. Dunn, S. Tolbert, 2020 .

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

Coordination of -1 programmed ribosomal frameshifting by transcript and nascent chain features revealed by deep mutational scanning

Thomas F. Miller, S. Mukhopadhyay, M. Zimmer, 2021, bioRxiv.

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes.

Michael A Webb, Brett M Savoie, Thomas F. Miller, 2016, The journal of physical chemistry letters.

Allosteric Response and Substrate Sensitivity in Peptide Binding of the Signal Recognition Particle

Thomas F. Miller, Connie Y. Wang, 2014, The Journal of Biological Chemistry.

Recognition Particle Sensitivity in Peptide Binding of the Signal Allosteric Response and Substrate Computational Biology :

Thomas F. Miller, Connie Y. Wang, 2014 .

Chemically Specific Dynamic Bond Percolation Model for Ion Transport in Polymer Electrolytes

Thomas F. Miller, Zhen‐Gang Wang, Michael A. Webb, 2015 .

OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

Frederick R. Manby, Animashree Anandkumar, Thomas F. Miller, 2020, The Journal of chemical physics.

Even-handed subsystem selection in projection-based embedding.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2018, The Journal of chemical physics.

Residue-by-residue analysis of cotranslational membrane protein integration in vivo

Thomas F. Miller, G. von Heijne, M. Zimmer, 2020, bioRxiv.

Comparison of Experimental vs. Theoretical Abundances of 13 CH 3 D and 12 CH 2 D 2 for Isotopically Equilibrated Systems From 1-500°C

Thomas F. Miller, Michael A. Webb, D. Stolper, 2019 .

A Link between Integral Membrane Protein Expression and Simulated Integration Efficiency.

Thomas F. Miller, Michiel J. M. Niesen, Shyam M. Saladi, 2016, Cell reports.

Long-timescale dynamics and regulation of Sec-facilitated protein translocation.

Thomas F. Miller, Thomas F Miller, Bin Zhang, 2012, Cell reports.

Small Nuclear Quantum Effects in Scattering of H and D from Graphene.

Thomas F. Miller, Thomas F Miller, Feizhi Ding, 2021, The journal of physical chemistry letters.

Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning

Thomas F. Miller, Lixue Cheng, Jiace Sun, 2022, The Journal of chemical physics.

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

Thomas F. Miller, Lixue Cheng, Jiace Sun, 2022, Journal of chemical theory and computation.

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states.

Thomas F. Miller, Sebastian J. R. Lee, Tamara Husch, 2020, The Journal of chemical physics.

UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry

Thomas F. Miller, Anders S. Christensen, Anima Anandkumar, 2021, ArXiv.

Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning

Thomas F. Miller, Nikola B. Kovachki, Matthew Welborn, 2019, Journal of chemical theory and computation.

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.

Thomas F. Miller, Artur R. Menzeleev, F. Bell, 2014, The Journal of chemical physics.

Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

Thomas F. Miller, J. Kaminski, M. Mayers, 2012 .

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

Thomas F. Miller, I. Magdău, 2020, Macromolecules.

Non-equilibrium dynamics from RPMD and CMD.

Thomas F. Miller, Qiang Shi, R. Welsch, 2016, The Journal of chemical physics.

Flux-correlation approach to characterizing reaction pathways in quantum systems: a study of condensed-phase proton-coupled electron transfer

Thomas F. Miller, N. Ananth, 2012, 1204.3338.

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.

Thomas F. Miller, Anders S. Christensen, Daniel G. A. Smith, 2021, The Journal of chemical physics.

Projection-Based Wavefunction-in-DFT Embedding.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2019, Accounts of chemical research.

Embedded mean-field theory.

Mark E Fornace, Frederick R Manby, Thomas F. Miller, 2015, Journal of chemical theory and computation.

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2012, The Journal of chemical physics.

Embedded density functional theory for covalently bonded and strongly interacting subsystems.

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2011, The Journal of chemical physics.

Two-step membrane binding by the bacterial SRP receptor enable efficient and accurate Co-translational protein targeting

Thomas F. Miller, J. Groves, K. Shen, 2017, eLife.

Cotranslational folding stimulates programmed ribosomal frameshifting in the alphavirus structural polyprotein

Thomas F. Miller, S. Mukhopadhyay, M. Zimmer, 2019, The Journal of Biological Chemistry.

AFRL-OSR-VA-TR-2015-0038 Exactly Embedded Wavefunction Methods for Characterizing Nitrogen

Thomas F. Miller, 2015 .

Exact nonadditive kinetic potentials for embedded density functional theory.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2010, The Journal of chemical physics.

Dynamics of co-translational membrane protein integration and translocation via the Sec translocon.

Thomas F. Miller, Michiel J. M. Niesen, M. Zimmer, 2020, Journal of the American Chemical Society.

Forces on nascent polypeptides during membrane insertion and translocation via the Sec translocon

Thomas F. Miller, Michiel J. M. Niesen, G. von Heijne, 2018, bioRxiv.

Force transduction creates long-ranged coupling in ribosomes stalled by arrest peptides

Thomas F. Miller, Michiel J. M. Niesen, M. Zimmer, 2020, bioRxiv.

Direct dioxygen evolution in collisions of carbon dioxide with surfaces

Thomas F. Miller, K. Giapis, Yunxi Yao, 2019, Nature Communications.

Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics.

Thomas F. Miller, D. Coker, P. Huo, 2013, The Journal of chemical physics.

Nuclear Quantum Effects in the Layering and Diffusion of Hydrogen Isotopes in Carbon Nanotubes.

Thomas F. Miller, K. Kaneko, S. Furmaniak, 2015, The journal of physical chemistry letters.

Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

Thomas F. Miller, Thomas F Miller, David E Manolopoulos, 2005, The Journal of chemical physics.

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches.

Thomas F. Miller, Philip Shushkov, Xuecheng Tao, 2020, The Journal of chemical physics.

Robustness of raman plasma amplifiers and their potential for attosecond pulse generation

Thomas F. Miller, R. Trines, R. Fonseca, 2017 .

Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics.

Nawaf Bou-Rabee, Thomas F. Miller, Roman Korol, 2019, The Journal of chemical physics.

Sampling diffusive transition paths.

Thomas F. Miller, Thomas F Miller, Cristian Predescu, 2006, The Journal of chemical physics.

Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.

Thomas F. Miller, Artur R. Menzeleev, 2010, The Journal of chemical physics.

Torsional path integral Monte Carlo method for the quantum simulation of large molecules

Thomas F. Miller, D. Clary, 2002 .

Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy.

Thomas F. Miller, G. Blake, Tomislav Begušić, 2022, The Journal of chemical physics.

Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process

Thomas F. Miller, Lixue Cheng, Jiace Sun, 2021, ArXiv.

Interpretation of the THz-THz-Raman Spectrum of Bromoform.

Thomas F. Miller, G. Blake, I. Magdău, 2019, The journal of physical chemistry. A.

2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform.

Thomas F. Miller, G. Blake, R. Welsch, 2017, The journal of physical chemistry letters.

Regulation of multispanning membrane protein topology via post-translational annealing

Thomas F. Miller, Bin Zhang, Reid C Van Lehn, 2015, eLife.

Dimension-free path-integral molecular dynamics without preconditioning

Thomas F. Miller, N. Bou-Rabee, Roman Korol, 2019, The Journal of chemical physics.

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.

Thomas F. Miller, D. Truhlar, A. Jasper, 2004, Journal of Chemical Physics.

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry.

Jim Pfaendtner, Andrew L. Ferguson, Thomas F. Miller, 2020, The journal of physical chemistry. B.

Force transduction creates long-ranged coupling in ribosomes stalled by arrest peptides.

Thomas F. Miller, Michiel J. M. Niesen, M. Zimmer, 2021, Biophysical journal.

Analytical gradients for molecular-orbital-based machine learning.

Thomas F. Miller, Sebastian J. R. Lee, Tamara Husch, 2020, The Journal of chemical physics.

Title Designing polymer electrolytes for safe and high capacity rechargeable lithium batteries

Thomas F. Miller, Zhen‐Gang Wang, N. Balsara, 2017 .

Direct dioxygen evolution in collisions of carbon dioxide with surfaces

Thomas F. Miller, K. Giapis, Yunxi Yao, 2019, Nature Communications.

Even-handed subsystem selection in projection-based embedding.

Thomas F. Miller, F. Manby, Matthew Welborn, 2018, The Journal of chemical physics.

Accurate basis set truncation for wavefunction embedding.

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2013, The Journal of chemical physics.

A Link between Integral M embrane Protein Expression and Simulated Integration Efficiency Graphical

Thomas F. Miller, Michiel J. M. Niesen, Shyam M. Saladi, 2016 .

Direct simulation of proton-coupled electron transfer across multiple regimes.

Thomas F. Miller, Joshua S. Kretchmer, 2013, The Journal of chemical physics.

Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane.

Thomas F. Miller, Michael A Webb, 2014, The journal of physical chemistry. A.

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method.

Thomas F. Miller, D. Clary, 2006, The journal of physical chemistry. A.

Torsional Path Integral M onte Carlo M ethod for the Quantum Sim ulation of M olecular System s

Thomas F. Miller, 2015 .

Erratum: "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" [J. Chem. Phys. 120, 3586 (2004)].

Thomas F. Miller, D. Truhlar, A. Jasper, 2016, The Journal of chemical physics.

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.

Thomas F. Miller, Artur R. Menzeleev, F. Bell, 2014, The Journal of chemical physics.