| 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 | 611 | 2013 |
| 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 | 471 | 2020 |
| 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 | 354 | 2012 |
| 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 | 288 | 2002 |
| 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 | 220 | 2012 |
| 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 | 212 | 2011 |
| Quantum diffusion in liquid water from ring polymer molecular dynamics TF Miller, DE Manolopoulos The Journal of chemical physics 123 (15), 2005 | 208 | 2005 |
| 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 | 200 | 2010 |
| 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 | 198 | 2015 |
| 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 | 183 | 2007 |
| 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 | 182 | 2011 |
| Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics TF Miller, DE Manolopoulos The Journal of chemical physics 122 (18), 2005 | 181 | 2005 |
| 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 | 170 | 2020 |
| 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 | 167 | 2017 |
| 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 | 166 | 2018 |
| 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 | 160 | 2018 |
| 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 | 160 | 2018 |
| 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 | 146 | 2014 |
| 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 | 126 | 2011 |
| 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 | 119 | 2014 |
Brett SavoieCharles Davidson Associate Professor, PurdueVerified email at purdue.edu
