List of works - Axel D. Becke

A density-functional approximation for relativistic kinetic energy

scientific article published in December 2009

A density-functional model of the dispersion interaction

scientific article published on 01 October 2005

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

scientific article (publication date: 15 January 1993)

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

scientific article published on 01 May 2006

A post-Hartree–Fock model of intermolecular interactions

scientific article published on 01 July 2005

A simple effective potential for exchange

scientific article published in June 2006

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

scientific article published on 01 September 2007

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

scientific article published on 01 March 2008

Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

scientific article published on 01 July 2012

Atomic volumes and polarizabilities in density-functional theory.

scientific article published in January 2012

Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies

scientific article published on 01 December 2018

Communication: Calibration of a strong-correlation density functional on transition-metal atoms

scientific article published in April 2013

Communication: Correct charge transfer in CT complexes from the Becke’05 density functional

scientific article published on 01 June 2018

Communication: DFT treatment of strong correlation in 3d transition-metal diatomics

scientific article published on 01 June 2017

Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model

scientific article published on 01 August 2018

Communication: Two-determinant mixing with a strong-correlation density functional

scientific article published on 01 July 2013

Computational modeling of piezochromism in molecular crystals

scientific article published on 01 June 2020

Density functionals and transition-metal atoms

scientific article published on 01 May 2007

Density functionals for static, dynamical, and strong correlation

scientific article published in February 2013

Density-functional description of alkalides: introducing the alkalide state

scientific article published on 16 October 2018

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

scientific article

Dependence of the virial exciton model on basis set and exact-exchange fraction

scientific article published on 01 June 2019

Exchange-hole dipole moment and the dispersion interaction

scientific article published on 01 April 2005

Exchange-hole dipole moment and the dispersion interaction revisited

scientific article published on 01 October 2007

Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients

scientific article published on 01 January 2006

Interrogating the Becke'05 density functional for non-locality information

scientific article

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

scientific article published on 01 July 2009

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

scientific article

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

scientific article published on 09 October 2018

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

scientific article published on 11 September 2019

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Reaction barrier heights from an exact-exchange-based density-functional correlation model

scientific article published on 01 September 2005

Real-space post-Hartree-Fock correlation models

scientific article published on 01 February 2005

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

scientific article published in January 2018

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

scientific article published on 01 April 2009

Vertical excitation energies from the adiabatic connection

scientific article published in November 2016

List of works by Axel D. Becke

A density-functional approximation for relativistic kinetic energy

A density-functional model of the dispersion interaction

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

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

A post-Hartree–Fock model of intermolecular interactions

A simple effective potential for exchange

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

Atomic volumes and polarizabilities in density-functional theory.

Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies

Communication: Calibration of a strong-correlation density functional on transition-metal atoms

Communication: Correct charge transfer in CT complexes from the Becke’05 density functional

Communication: DFT treatment of strong correlation in 3d transition-metal diatomics

Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model

Communication: Two-determinant mixing with a strong-correlation density functional

Computational modeling of piezochromism in molecular crystals

Density functionals and transition-metal atoms

Density functionals for static, dynamical, and strong correlation

Density-functional description of alkalides: introducing the alkalide state

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

Dependence of the virial exciton model on basis set and exact-exchange fraction

Exchange-hole dipole moment and the dispersion interaction

Exchange-hole dipole moment and the dispersion interaction revisited

Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients

Interrogating the Becke'05 density functional for non-locality information

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

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

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Reaction barrier heights from an exact-exchange-based density-functional correlation model

Real-space post-Hartree-Fock correlation models

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

Vertical excitation energies from the adiabatic connection