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Chemistry

D-Index
70
Citations
16312
World Ranking
5903
National Ranking
1811

Research.com Recognitions

  • 2010 - Fellow of Alfred P. Sloan Foundation
  • 2010 - Fellow of the American Association for the Advancement of Science (AAAS)

Overview

Thomas F. Miller is affiliated with the California Institute of Technology in the United States. Their research primarily focuses on the field of Materials Science, with a significant concentration in Materials Chemistry.

Their academic work spans several subfields, notably:

  • Materials Chemistry
  • Molecular Biology
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

Miller's research encompasses a broad range of topics including:

  • Machine Learning in Materials Science
  • Computational Drug Discovery Methods
  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • RNA and protein synthesis mechanisms
  • Various Chemistry Research Topics
  • Spectroscopy and Quantum Chemical Studies

They have contributed to numerous recent publications, including:

  • "State-specific protein-ligand complex structure prediction with a multiscale deep generative model" (2024, Nature Machine Intelligence)
  • "Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation" (2021, Journal of the American Chemical Society)
  • "#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol" (2022, The International Journal of High Performance Computing Applications)
  • "Dihexyl-Substituted Poly(3,4-Propylenedioxythiophene) as a Dual Ionic and Electronic Conductive Cathode Binder for Lithium-Ion Batteries" (2020, Chemistry of Materials)
  • "Informing geometric deep learning with electronic interactions to accelerate quantum chemistry" (2022, Proceedings of the National Academy of Sciences)

Miller frequently collaborates with several researchers, including:

  • Xinglong Zhang
  • Zhuoran Qiao
  • Manar M. Shoshani
  • Theodor Agapie
  • Matthew Welborn

Their works have been published extensively in venues such as:

  • The Cambridge Structural Database
  • arXiv (Cornell University)
  • The Journal of Chemical Physics
  • Zenodo (CERN European Organization for Nuclear Research)
  • bioRxiv (Cold Spring Harbor Laboratory)

Thomas F. Miller has been recognized as a Fellow by both the American Association for the Advancement of Science (AAAS) and the Alfred P. Sloan Foundation, both honors awarded in 2010.

Best Publications

  • The Molpro quantum chemistry package.

    Hans-Joachim Werner;Peter J. Knowles;Frederick R. Manby;Joshua A. Black

  • Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

    Scott Habershon;David E. Manolopoulos;Thomas E. Markland;Thomas F. Miller

  • A Simple, Exact Density-Functional-Theory Embedding Scheme.

    Frederick R. Manby;Martina Stella;Jason D. Goodpaster;Thomas F. Miller

  • Symplectic quaternion scheme for biophysical molecular dynamics

    T. F. Miller;M. Eleftheriou;P. Pattnaik;A. Ndirango

  • Electron-hole coupling and the charge density wave transition in TiSe2.

    T. E. Kidd;T. Miller;M. Y. Chou;T.-C. Chiang

  • Quantum-well states as fabry-Perot modes in a thin-film electron interferometer

    J. J. Paggel;T. Miller;T.-C. Chiang

  • Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells

    Victoria K. Davis;Christopher M. Bates;Kaoru Omichi;Brett M. Savoie

  • Suppression of Dendrite Formation via Pulse Charging in Rechargeable Lithium Metal Batteries

    Matthew Z. Mayers;Jakub W. Kaminski;Thomas F. Miller

  • Quantum diffusion in liquid water from ring polymer molecular dynamics

    Thomas F. Miller;David E. Manolopoulos

  • OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features.

    Zhuoran Qiao;Matthew Welborn;Animashree Anandkumar;Frederick R. Manby

  • Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis.

    Matthew Welborn;Lixue Cheng;Thomas F. Miller

  • Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes.

    Michael A. Webb;Yukyung Jung;Danielle M. Pesko;Brett M. Savoie

  • Quantum electronic stability of atomically uniform films.

    D.-A. Luh;T. Miller;J. J. Paggel;M. Y. Chou

  • Visualizing electronic chirality and Berry phases in graphene systems using photoemission with circularly polarized light.

    Y. Liu;G. Bian;T. Miller;T.-C. Chiang

  • Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction.

    Alon Chapovetsky;Matthew Welborn;John M. Luna;Ralf Haiges

  • Exact nonadditive kinetic potentials for embedded density functional theory

    Jason D. Goodpaster;Nandini Ananth;Frederick R. Manby;Thomas F. Miller

  • Dynamics and dissipation in enzyme catalysis

    Nicholas Boekelheide;Romelia Salomón-Ferrer;Thomas F. Miller

  • Thermal stability and electronic structure of atomically uniform Pb films on Si(111).

    M. H. Upton;C. M. Wei;C. M. Wei;M. Y. Chou;T. Miller

  • Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain

    Thomas F. Miller;Eric Vanden-Eijnden;David Chandler

  • Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

    Thomas F. Miller;David E. Manolopoulos

Frequent Co-Authors

Tai-Chang Chiang
Tai-Chang Chiang University of Illinois at Urbana-Champaign
Francis Halzen
Francis Halzen University of Wisconsin–Madison
G. B. Yodh
G. B. Yodh University of California, Irvine
Anima Anandkumar
Anima Anandkumar Nvidia (United Kingdom)
Nitash P. Balsara
Nitash P. Balsara University of California, Berkeley
Franz M. Geiger
Franz M. Geiger Northwestern University
David E. Manolopoulos
David E. Manolopoulos University of Oxford
Mei-Yin Chou
Mei-Yin Chou Academia Sinica
Ariel Goobar
Ariel Goobar Stockholm University
S. W. Barwick
S. W. Barwick University of California, Irvine

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