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Thomas Miller
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Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos, TE Markland, TF Miller III
Annual review of physical chemistry 64, 387-413, 2013
6112013
The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A He▀elmann, ...
The Journal of chemical physics 152 (14), 2020
4712020
A simple, exact density-functional-theory embedding scheme
FR Manby, M Stella, JD Goodpaster, TF Miller III
Journal of chemical theory and computation 8 (8), 2564-2568, 2012
3542012
Symplectic quaternion scheme for biophysical molecular dynamics
TF Miller, M Eleftheriou, P Pattnaik, A Ndirango, D Newns, GJ Martyna
The Journal of chemical physics 116 (20), 8649-8659, 2002
2882002
Suppression of dendrite formation via pulse charging in rechargeable lithium metal batteries
MZ Mayers, JW Kaminski, TF Miller III
The Journal of Physical Chemistry C 116 (50), 26214-26221, 2012
2202012
Visualizing electronic chirality and berry phases in graphene systems using photoemission with circularly polarized light
Y Liu, G Bian, T Miller, TC Chiang
Physical Review Letters 107 (16), 166803, 2011
2122011
Quantum diffusion in liquid water from ring polymer molecular dynamics
TF Miller, DE Manolopoulos
The Journal of chemical physics 123 (15), 2005
2082005
Exact nonadditive kinetic potentials for embedded density functional theory
JD Goodpaster, N Ananth, FR Manby, TF Miller
The Journal of chemical physics 133 (8), 2010
2002010
Systematic computational and experimental investigation of lithium-ion transport mechanisms in polyester-based polymer electrolytes
MA Webb, Y Jung, DM Pesko, BM Savoie, U Yamamoto, GW Coates, ...
ACS central science 1 (4), 198-205, 2015
1982015
Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain
TF Miller III, E Vanden-Eijnden, D Chandler
Proceedings of the National Academy of Sciences 104 (37), 14559-14564, 2007
1832007
Dynamics and dissipation in enzyme catalysis
N Boekelheide, R Salomˇn-Ferrer, TF Miller III
Proceedings of the National Academy of Sciences 108 (39), 16159-16163, 2011
1822011
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
TF Miller, DE Manolopoulos
The Journal of chemical physics 122 (18), 2005
1812005
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
Z Qiao, M Welborn, A Anandkumar, FR Manby, TF Miller
The Journal of chemical physics 153 (12), 2020
1702020
Designing polymer electrolytes for safe and high capacity rechargeable lithium batteries
TF Miller III, ZG Wang, GW Coates, NP Balsara
Accounts of chemical research 50 (3), 590-593, 2017
1672017
Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis
M Welborn, L Cheng, TF Miller III
Journal of Chemical Theory and Computation 14 (9), 4772–4779, 2018
1662018
Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells
VK Davis, CM Bates, K Omichi, BM Savoie, N Momčilović, Q Xu, WJ Wolf, ...
Science 362 (6419), 1144-1148, 2018
1602018
Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction
A Chapovetsky, M Welborn, JM Luna, R Haiges, TF Miller III, ...
ACS central science 4 (3), 397-404, 2018
1602018
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
JD Goodpaster, TA Barnes, FR Manby, TF Miller
The Journal of chemical physics 140 (18), 2014
1462014
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
AR Menzeleev, N Ananth, TF Miller III
The Journal of chemical physics 135 (7), 074106, 2011
1262011
Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
AR Menzeleev, F Bell, TF Miller
The Journal of chemical physics 140 (6), 2014
1192014
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Articles 1–20