Thomas Miller

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Brett SavoieCoyle Mission Collegiate Professor, University of Notre DameVerified email at nd.edu
Nitash P. BalsaraUniversity of California, Berkeley, and Lawrence Berkeley National LaboratoryVerified email at berkeley.edu
David ManolopoulosUniversity of OxfordVerified email at chem.ox.ac.uk
Bin ZhangAssociate Professor, Massachusetts Institute of TechnologyVerified email at mit.edu
Michiel NiesenIambic therapeuticsVerified email at iambic.ai
David C. ClaryProfessor of Chemistry, University of OxfordVerified email at chem.ox.ac.uk
Ralph WelschCenter for Free-Electron Laser Science, DESY, HamburgVerified email at desy.de
Nandini AnanthCornell UniversityVerified email at cornell.edu
Kaito MiyamotoToyota Central R & D Labs., Inc.Verified email at mosk.tytlabs.co.jp
Pengfei HuoDean and Laura Marvin Professor in Physical Chemistry, University of RochesterVerified email at rochester.edu
Ian FinneranVerified email at jila.colorado.edu
Geoffrey A. BlakeProf. of Cosmochemistry & Planetary Science, Prof. of Chemistry, California Institute of TechnologyVerified email at gps.caltech.edu
Scott HabershonProfessor, Department of Chemistry, University of Warwick, UKVerified email at warwick.ac.uk
Martina StellaSenior Life Sciences/Quantum Chemistry Researcher@Algorithmiq/Long-term visiting scientist@ICTPVerified email at ictp.it
Thomas MarklandProfessor of Chemistry, Stanford UniversityVerified email at stanford.edu
Stuart AlthorpeUniversity of CambridgeVerified email at cam.ac.uk
David ChandlerProfessor of Chemistry, University of California, BerkeleyVerified email at berkeley.edu
Marco A. AllodiArnold O. Beckman Postdoctoral Fellow, University of ChicagoVerified email at uchicago.edu
Glenn MartynaPimpernel Science, Software and Information TechnologyVerified email at pimpernelllc.com
Dennis NewnsPimpernel Science, Software and Information technologyVerified email at pimpernelllc.com

Thomas Miller

California Institute of Technology

Verified email at caltech.edu

Theoretical Chemistry Computational Chemistry


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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	1301	2020
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	805	2013
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	471	2012
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	342	2020
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	327	2002
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	270	2011
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	269	2012
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	266	2015
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	260	2018
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	258	2018
Quantum diffusion in liquid water from ring polymer molecular dynamics TF Miller, DE Manolopoulos The Journal of chemical physics 123 (15), 2005	244	2005
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	226	2018
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	212	2017
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	211	2010
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	204	2011
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	200	2007
Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics TF Miller, DE Manolopoulos The Journal of chemical physics 122 (18), 2005	200	2005
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	188	2021
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	178	2014
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	170	2017

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