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Thomas Miller
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The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
9382020
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 (1), 387-413, 2013
7262013
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
4182012
Symplectic quaternion scheme for biophysical molecular dynamics
TF Miller Iii, M Eleftheriou, P Pattnaik, A Ndirango, D Newns, GJ Martyna
The Journal of chemical physics 116 (20), 8649-8659, 2002
3172002
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
2692020
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
2502012
Visualizing Electronic Chirality and Berry Phases in Graphene Systems<? format?> Using Photoemission with Circularly Polarized Light
Y Liu, G Bian, T Miller, TC Chiang
Physical Review Letters 107 (16), 166803, 2011
2402011
Quantum diffusion in liquid water from ring polymer molecular dynamics
TF Miller, DE Manolopoulos
The Journal of chemical physics 123 (15), 2005
2372005
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
2302015
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
2232018
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
2152018
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
2032010
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
2002018
Dynamics and dissipation in enzyme catalysis
N Boekelheide, R Salomón-Ferrer, TF Miller III
Proceedings of the National Academy of Sciences 108 (39), 16159-16163, 2011
2002011
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
TF Miller, DE Manolopoulos
The Journal of chemical physics 122 (18), 2005
1992005
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
1972007
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
1892017
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
1642014
Enhancing cation diffusion and suppressing anion diffusion via Lewis-acidic polymer electrolytes
BM Savoie, MA Webb, TF Miller III
The journal of physical chemistry letters 8 (3), 641-646, 2017
1532017
Strengthening consumer trust in beef supply chain traceability with a blockchain-based human-machine reconcile mechanism
S Cao, W Powell, M Foth, V Natanelov, T Miller, U Dulleck
Computers and electronics in agriculture 180, 105886, 2021
1412021
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Articles 1–20