Axel D. Becke

Research interests

Publications

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

  The Journal of Chemical Physics · 2014 · 10.1063/1.4869598

• Exchange-hole dipole moment and the dispersion interaction revisited

  The Journal of Chemical Physics · 2007 · 10.1063/1.2795701

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

  The Journal of Chemical Physics · 2006 · 10.1063/1.2190220

• A simple effective potential for exchange

  The Journal of Chemical Physics · 2006 · 10.1063/1.2213970

• A density-functional model of the dispersion interaction

  The Journal of Chemical Physics · 2005 · 10.1063/1.2065267

• Exchange-hole dipole moment and the dispersion interaction

  The Journal of Chemical Physics · 2005 · 10.1063/1.1884601

• A post-Hartree–Fock model of intermolecular interactions

  The Journal of Chemical Physics · 2005 · 10.1063/1.1949201

• Chemical content of the kinetic energy density

  Journal of Molecular Structure THEOCHEM · 2000 · 10.1016/s0166-1280(00)00477-2

• Optimized density functionals from the extended G2 test set

  The Journal of Chemical Physics · 1998 · 10.1063/1.476438

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

  The Journal of Chemical Physics · 1997 · 10.1063/1.475007

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

  The Journal of Chemical Physics · 1996 · 10.1063/1.470829

• Density-functional thermochemistry.

  Journal · 1996

• Density Functional Theory of Electronic Structure

  The Journal of Physical Chemistry · 1996 · https://doi.org/10.1021/jp960669l

• A density-functional study of van der Waals forces: rare gas diatomics

  Chemical Physics Letters · 1995 · 10.1016/0009-2614(94)01402-h

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

  The Journal of Chemical Physics · 1993 · https://doi.org/10.1063/1.464913

• A new mixing of Hartree–Fock and local density-functional theories

  The Journal of Chemical Physics · 1993 · https://doi.org/10.1063/1.464304

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

  The Journal of Chemical Physics · 1992 · 10.1063/1.463343

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

  The Journal of Chemical Physics · 1992 · https://doi.org/10.1063/1.462066

• A New Look at Electron Localization

  Angewandte Chemie International Edition in English · 1991 · 10.1002/anie.199104091

• A simple measure of electron localization in atomic and molecular systems

  The Journal of Chemical Physics · 1990 · https://doi.org/10.1063/1.458517

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

  Physical Review A · 1989 · 10.1103/physreva.39.3761

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

  Physical Review A · 1988 · https://doi.org/10.1103/physreva.38.3098

• A multicenter numerical integration scheme for polyatomic molecules

  The Journal of Chemical Physics · 1988 · 10.1063/1.454033

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

  The Journal of Chemical Physics · 1988 · 10.1063/1.454274

• Density functional calculations of molecular bond energies

  The Journal of Chemical Physics · 1986 · 10.1063/1.450025

Current projects

No projects listed.