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2025
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Chemistry
USA
2026

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Best Scientists

D-Index
202
Citations
246474
World Ranking
266
National Ranking
175

Chemistry

D-Index
204
Citations
261914
World Ranking
11
National Ranking
6

Research.com Recognitions

  • 2026 - Research.com Chemistry in United States Leader Award
  • 2025 - Research.com Best Scientists Award
  • 2025 - Research.com Chemistry in United States Leader Award
  • 2022 - Research.com Chemistry in United States Leader Award
  • 2016 - Earle K. Plyler Prize for Molecular Spectroscopy, American Physical Society
  • 2015 - Fellow of the American Academy of Arts and Sciences
  • 2009 - Fellow of the American Chemical Society
  • 2009 - Member of the National Academy of Sciences
  • 2006 - Peter Debye Award, American Chemical Society (ACS)
  • 1994 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 1986 - Fellow of American Physical Society (APS) Citation For his many outstanding contributions to theoretical chemical dynamics and out understanding of chemical reactions leading to new understanding of phase transitions
  • 1973 - Fellow of Alfred P. Sloan Foundation

Overview

Donald G. Truhlar is affiliated with the University of Minnesota in the United States. Their research spans multiple fields primarily within physics and chemistry, with a focus on atomic and molecular physics, spectroscopy, materials chemistry, and atmospheric science.

The main fields of study that define their work are:

  • Physics and Astronomy
  • Chemistry

The subfields of study include:

  • Atomic and Molecular Physics, and Optics
  • Materials Chemistry
  • Spectroscopy
  • Atmospheric Science
  • Physical and Theoretical Chemistry

The primary topics explored by Donald G. Truhlar focus on:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Machine Learning in Materials Science
  • Photochemistry and Electron Transfer Studies
  • Atmospheric chemistry and aerosols
  • Spectroscopy and Laser Applications
  • Atmospheric Ozone and Climate

Notable recent publications illustrate a breadth of contributions to chemistry and computational materials science:

  • "Status and Challenges of Density Functional Theory," 2020, Trends in Chemistry
  • "The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry," 2023, Journal of Chemical Theory and Computation
  • "Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol," 2020, Nature Communications
  • "High-throughput predictions of metal-organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration," 2022, npj Computational Materials
  • "Unexpected "Spontaneous" Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles," 2020, Journal of the American Chemical Society

Frequent collaborators in their work include Laura Gagliardi, Yinan Shu, Zoltán Varga, Xuefei Xu, and Matthew R. Hermes.

Donald G. Truhlar's work appears extensively in key scientific journals, with numerous publications in:

  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry A
  • Journal of the American Chemical Society
  • Computer Physics Communications
  • The Journal of Physical Chemistry Letters

The scientist has received multiple awards and recognitions, including:

  • Earle K. Plyler Prize for Molecular Spectroscopy, American Physical Society (2016)
  • Fellow of the American Academy of Arts and Sciences (2015)
  • Fellow of the American Chemical Society (2009)
  • Member of the National Academy of Sciences (2009)
  • Peter Debye Award, American Chemical Society (2006)
  • Fellow of the American Association for the Advancement of Science (1994)
  • Fellow of American Physical Society (1986) for contributions to theoretical chemical dynamics and understanding phase transitions
  • Fellow of Alfred P. Sloan Foundation (1973)

Best Publications

  • The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

    Yan Zhao;Donald G. Truhlar

  • Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

    Aleksandr V. Marenich;Christopher J. Cramer;Donald G. Truhlar

  • Density functionals with broad applicability in chemistry.

    Yan Zhao;Donald G. Truhlar

  • A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

    Yan Zhao;Donald G. Truhlar

  • Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.

    Yan Zhao;Nathan E. Schultz;Donald G. Truhlar

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

    Christopher J. Cramer;Donald G. Truhlar

  • Variational Transition State Theory

    Donald G. Truhlar;Bruce C. Garrett

  • Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

    Dominik Marx;Jürg Hutter

  • Current status of transition-state theory

    Donald G. Truhlar;Bruce C. Garrett;Stephen J. Klippenstein

  • Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

    Yan Zhao;Donald G. Truhlar

  • Chemical applications of atomic and molecular electrostatic potentials

    Peter Politzer;Donald G. Truhlar

  • Consistent van der Waals Radii for the Whole Main Group

    Manjeera Mantina;Adam C. Chamberlin;Rosendo Valero;Christopher J. Cramer

  • Density functional theory for transition metals and transition metal chemistry

    Christopher J. Cramer;Donald G. Truhlar

  • Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.

    Yan Zhao;Donald G. Truhlar

  • Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.

    Yan Zhao;Donald G. Truhlar

  • Adiabatic connection for kinetics

    Benjamin J. Lynch;Patton L. Fast;Maegan Harris;Donald G. Truhlar

  • Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

    I. M. Alecu;Jingjing Zheng;Yan Zhao;Donald G. Truhlar

  • Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Francesco Aquilante;Jochen Autschbach;Rebecca K. Carlson;Liviu F. Chibotaru

  • Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems"

    Peter Politzer;Donald G. Truhlar

Frequent Co-Authors

Christopher J. Cramer
Christopher J. Cramer UL Research Institutes
Bruce C. Garrett
Bruce C. Garrett United States Department of Energy
Laura Gagliardi
Laura Gagliardi University of Chicago
Yan Zhao
Yan Zhao Wuhan University of Technology
Jiali Gao
Jiali Gao University of Minnesota
Xiao He
Xiao He East China Normal University
Mark S. Gordon
Mark S. Gordon Iowa State University
Thanh N. Truong
Thanh N. Truong University of Utah
Aron Kuppermann
Aron Kuppermann California Institute of Technology
Omar K. Farha
Omar K. Farha Northwestern University

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