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Chemistry

D-Index
60
Citations
273147
World Ranking
9518
National Ranking
250

Research.com Recognitions

  • 2016 - Izaak Walton Killam Memorial Prize, Canada Council
  • 2015 - Chemical Institute of Canada Medal
  • 2006 - Fellow of the Royal Society, United Kingdom
  • 2000 - Fellow of the Royal Society of Canada Academy of Science

Overview

Axel D. Becke is affiliated with Dalhousie University in Canada. Their research primarily spans the fields of Chemistry, Physics and Astronomy, and Materials Science. Within these broad disciplines, their work focuses on specific subfields including Atomic and Molecular Physics, and Optics; Materials Chemistry; Physical and Theoretical Chemistry; Organic Chemistry; and Catalysis.

The main topics addressed in Becke's work consist of:

  • Advanced Chemical Physics Studies
  • Crystallography and molecular interactions
  • Machine Learning in Materials Science
  • Chemical Thermodynamics and Molecular Structure
  • Luminescence and Fluorescent Materials
  • Catalysis and Oxidation Reactions
  • Nonlinear Optical Materials Research

Becke has published multiple papers, many of which appeared in The Journal of Chemical Physics, representing their most frequent venue. Other publication venues include CrystEngComm and the arXiv preprint server. Recent publications include:

  • Density-functional theory vs density-functional fits, 2022, The Journal of Chemical Physics
  • A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database, 2023, The Journal of Chemical Physics
  • Density-functional theory vs density-functional fits: The best of both, 2022, The Journal of Chemical Physics
  • Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals, 2021, CrystEngComm
  • Doubling down on density-functional theory, 2023, The Journal of Chemical Physics

Frequent coauthors include Golokesh Santra, Jan M. L. Martin, Xibo Feng, and Erin R. Johnson, collaborating multiple times on various publications.

Axel D. Becke's work has been recognized through several awards. These include the Izaak Walton Killam Memorial Prize from the Canada Council awarded in 2016, the Chemical Institute of Canada Medal in 2015, the Fellowship of the Royal Society (United Kingdom) since 2006, and Fellowship of the Royal Society of Canada awarded in 2000.

Best Publications

  • Density‐functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

  • Density-functional exchange-energy approximation with correct asymptotic behavior.

    A. D. Becke

  • A New Mixing of Hartree-Fock and Local Density-Functional Theories

    Axel D. Becke

  • A Simple Measure of Electron Localization in Atomic and Molecular-Systems

    A. D. Becke;K. E. Edgecombe

  • Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

    Axel D. Becke

  • Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing

    Axel D. Becke

  • A multicenter numerical integration scheme for polyatomic molecules

    A. D. Becke

  • Density-functional thermochemistry.

    Axel D. Becke

  • Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

    Axel D. Becke

  • Density-functional thermochemistry. II: The effect of the Perdew-Wang generalized-gradient correlation correction

    Axel D. Becke

  • Density Functional Calculations of Molecular Bond Energies

    A. D. Becke

  • Perspective: Fifty years of density-functional theory in chemical physics

    Axel D. Becke

  • A density-functional model of the dispersion interaction

    Axel D. Becke;Erin R. Johnson

  • A simple effective potential for exchange.

    Axel D. Becke;Erin R. Johnson

  • Correlation energy of an inhomogeneous electron gas: A coordinate‐space model

    A. D. Becke

  • A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections.

    Erin R. Johnson;Axel D. Becke

  • Exchange holes in inhomogeneous systems: A coordinate-space model

    A. D. Becke;Marc R. Roussel

  • A post-Hartree-Fock model of intermolecular interactions.

    Erin R. Johnson;Axel D. Becke

  • Optimized density functionals from the extended G2 test set

    Hartmut L. Schmider;Axel D. Becke

  • A New Look at Electron Localization

    A. Savin;A. D. Becke;J. Flad;R. Nesper

Frequent Co-Authors

Erin R. Johnson
Erin R. Johnson Dalhousie University
Tom Ziegler
Tom Ziegler University of Calgary
Heinzwerner Preuss
Heinzwerner Preuss University of Stuttgart
Andreas Savin
Andreas Savin Sorbonne University
Graeme M. Day
Graeme M. Day University of Southampton
Vedene H. Smith
Vedene H. Smith Queen's University
Benoît Roux
Benoît Roux University of Chicago
C. David Sherrill
C. David Sherrill Georgia Institute of Technology
Hermann Stoll
Hermann Stoll University of Stuttgart
Gino A. DiLabio
Gino A. DiLabio University of British Columbia

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