Thomas Miller
TitleCited byYear
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
3392013
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
2122002
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
1842012
Quantum diffusion in liquid water from ring polymer molecular dynamics
TF Miller III, DE Manolopoulos
The Journal of chemical physics 123 (15), 154504, 2005
1572005
Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain
TF Miller, E Vanden-Eijnden, D Chandler
Proceedings of the National Academy of Sciences 104 (37), 14559-14564, 2007
1562007
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
TF Miller III, DE Manolopoulos
The Journal of chemical physics 122 (18), 184503, 2005
1372005
Dynamics and dissipation in enzyme catalysis
N Boekelheide, R Salomón-Ferrer, TF Miller
Proceedings of the National Academy of Sciences 108 (39), 16159-16163, 2011
1362011
Exact nonadditive kinetic potentials for embedded density functional theory
JD Goodpaster, N Ananth, FR Manby, TF Miller III
The Journal of chemical physics 133 (8), 084103, 2010
1312010
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
1132012
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
1002011
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
JD Goodpaster, TA Barnes, FR Manby, TF Miller III
The Journal of chemical physics 140 (18), 18A507, 2014
822014
Embedded density functional theory for covalently bonded and strongly interacting subsystems
JD Goodpaster, TA Barnes, TF Miller III
The Journal of chemical physics 134 (16), 164108, 2011
782011
Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
AR Menzeleev, F Bell, TF Miller III
The Journal of chemical physics 140 (6), 064103, 2014
772014
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
JD Goodpaster, TA Barnes, FR Manby, TF Miller III
The Journal of chemical physics 137 (22), 224113, 2012
772012
Hydrophobically stabilized open state for the lateral gate of the Sec translocon
B Zhang, TF Miller
Proceedings of the National Academy of Sciences 107 (12), 5399-5404, 2010
642010
Direct simulation of proton-coupled electron transfer across multiple regimes
JS Kretchmer, TF Miller III
The Journal of chemical physics 138 (13), 04B602, 2013
632013
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
582015
Quantum free energies of the conformers of glycine on an ab initio potential energy surface
TF Miller Iii, DC Clary
Physical Chemistry Chemical Physics 6 (10), 2563-2571, 2004
582004
Accurate basis set truncation for wavefunction embedding
TA Barnes, JD Goodpaster, FR Manby, TF Miller III
The Journal of chemical physics 139 (2), 024103, 2013
532013
Exact quantum statistics for electronically nonadiabatic systems using continuous path variables
N Ananth, TF Miller III
The Journal of chemical physics 133 (23), 234103, 2010
532010
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Articles 1–20