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The Journal of Chemical Physics|January 26, 2010
Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquidsArtur R Menzeleev, Thomas F MillerThe Journal of Biological Chemistry|September 20, 2014
Allosteric response and substrate sensitivity in peptide binding of the signal recognition particleConnie Y Wang, Thomas F MillerInorganic Chemistry|October 7, 2015
Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron TransferJoshua S Kretchmer, Thomas F MillerThe Journal of Chemical Physics|August 6, 2020
Evolutionary reinforcement learning of dynamical large deviationsStephen Whitelam, Daniel Jacobson, Isaac TamblynThe Journal of Chemical Physics|September 15, 2022
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learningJiace Sun, Lixue Cheng, Thomas F MillerThe Journal of Chemical Physics|April 4, 2020
Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approachesXuecheng Tao, Philip Shushkov, Thomas F MillerThe Journal of Chemical Physics|March 17, 2018
Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamicsXuecheng Tao, Philip Shushkov, Thomas F MillerThe Journal of Physical Chemistry. A|February 23, 2019
Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface HoppingXuecheng Tao, Philip Shushkov, Thomas F MillerFaraday Discussions|October 11, 2016
Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effectsJoshua S Kretchmer, Thomas F Miller IiiJournal of Chemical Theory and Computation|July 20, 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical SpaceLixue Cheng, Jiace Sun, Thomas F MillerPageof 20