Hydrogen-shift isomers of ionic and neutral hydroxypyridines: a combined experimental and computational investigation

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.2K citations

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics · 1999 · 2.7K citations

Chemical Engineering, Complete Basis, Engineering +14