Axel D. Becke

发表

Exploring the limits of gradient corrections in density functional theory

Axel D. Becke, 1999, J. Comput. Chem..

DFT: New methodologies, functionals, and interpretative tools.

Axel D. Becke, 2000 .

Density functionals for static, dynamical, and strong correlation.

Axel D. Becke, A. Becke, 2013, The Journal of chemical physics.

Automatic numerical integration techniques for polyatomic molecules

Emilio San-Fabián, José M. Pérez-Jordá, Axel D. Becke, 1994 .

Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules

Axel D. Becke, A. Becke, Ross M. Dickson, 1993 .

Density functionals from the extended G2 test set: Second-order gradient corrections

Axel D. Becke, Hartmut Schmider, A. Becke, 1998 .

On the large‐gradient behavior of the density functional exchange energy

Axel D. Becke, A. Becke, 1986 .

Optimized density functionals from the extended G2 test set

Axel D. Becke, Hartmut Schmider, A. Becke, 1998 .

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

José M. Pérez-Jordá, Axel D. Becke, A. Becke, 1995 .

A New Look at Electron Localization

Reinhard Nesper, Axel D. Becke, A. Becke, 1991 .

A new inhomogeneity parameter in density-functional theory

Axel D. Becke, A. Becke, 1998 .

Evaluation of 〈S2〉 in restricted, unrestricted Hartree–Fock, and density functional based theories

V. H. Smith, Axel D. Becke, Vedene H. Smith, 1995 .

Density Functional Theories in Quantum-Chemistry - Beyond the Local Density Approximation

Axel D. Becke, 1989 .

Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems

Axel D. Becke, A. Becke, Erin R. Johnson, 2006 .

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

Axel D. Becke, A. Becke, 1992 .

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

Axel D. Becke, A. Becke, 1996 .

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

Axel D. Becke, A. Becke, Kenneth E. Edgecombe, 1990 .

Simulation of delocalized exchange by local density functionals

Axel D. Becke, A. Becke, 2000 .

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

Axel D. Becke, A. Becke, Felix O. Kannemann, 2010 .

Chemical content of the kinetic energy density

Axel D. Becke, Hartmut Schmider, A. Becke, 2000 .

Density Functional Calculations of Molecular Bond Energies

Axel D. Becke, A. Becke, 1986 .

Local exchange-correlation approximations and first-row molecular dissociation energies

Axel D. Becke, A. Becke, 1985 .

Exploring the limits of gradient corrections in density functional theory

Axel D. Becke, A. Becke, 1999, J. Comput. Chem..

Hartree–Fock exchange energy of an inhomogeneous electron gas

Axel D. Becke, A. Becke, 1983 .

Numerical solution of Schrödinger’s equation in polyatomic molecules

Axel D. Becke, A. Becke, Ross M. Dickson, 1990 .