Thomas F. Miller

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Scott Habershon, David E. Manolopoulos, Thomas E. Markland et al. · Annual Review of Physical Chemistry · 2013 · 723 citations

Natural Sciences, Chemistry, Physics +13

A Simple, Exact Density-Functional-Theory Embedding Scheme

Frederick R. Manby, Martina Stella, Jason D. Goodpaster et al. · Journal of Chemical Theory and Computation · 2012 · 407 citations · Full text

Natural Sciences, Physics, Computational Chemistry +12

Symplectic quaternion scheme for biophysical molecular dynamics

Thomas F. Miller, Maria Eleftheriou, Pratap Pattnaik et al. · The Journal of Chemical Physics · 2002 · 342 citations · Full text

Natural Sciences, Biophysics, Physics +17

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

Victoria K. Davis, Christopher M. Bates, Kaoru Omichi et al. · Science · 2018 · 245 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

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

Matthew Welborn, Lixue Cheng, Thomas F. Miller · Journal of Chemical Theory and Computation · 2018 · 232 citations · Full text

Natural Sciences, Chemistry, Physics +17