Concepedia

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

Eleonora Echegaray, Carlos Cárdenas, Sandra Rabi, Nataly Rabi, Sungmin Lee, Farnaz Heidar‐Zadeh, Alejandro Toro‐Labbé, James S. M. Anderson, Paul W. Ayers

Journal of Molecular Modeling · 2012 · 52 citations · 50 references

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References

50

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +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 · 100.1K citations

, , +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4