Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules

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

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

Natural Sciences, Chemistry, Physics +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

Natural Sciences, Chemistry, Physics +17

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Ab initio molecular orbital theory

Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Natural Sciences, Chemistry, Computational Chemistry +5

The relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic explosives

Mortimer J. Kamlet, Horst G. Adolph · Propellants Explosives Pyrotechnics · 1979 · 377 citations

Engineering, Chemical Engineering, Chemistry +15