Concepedia

Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach

Kalyan Kr. Hazarika, Nabin C. Baruah, Ramesh C. Deka

Structural Chemistry · 2009 · 89 citations · 34 references

DOI

Concepts

References

34

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

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

, , +16

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12