Concepedia

Electronic structure evaluation through quantum chemical descriptors of 17β-aminoestrogens with an anticoagulant effect

Angélica Raya, Carolina Barrientos‐Salcedo, C Rubio-Póo, Catalina Soriano‐Correa

European Journal of Medicinal Chemistry · 2011 · 19 citations · 25 references

DOI

Concepts

References

25

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

Ab initio molecular orbital theory

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

, , +5