Concepedia

Geometrical structure, potentiometric, molecular docking and thermodynamic studies of azo dye ligand and its metal complexes

A.A. El-Bindary, Gehad G. Mohamed, A.Z. El-Sonbati, M.A. Diab, Walid M. I. Hassan, Sh.M. Morgan, A.K. Elkholy

Journal of Molecular Liquids · 2016 · 38 citations · 20 references

DOI

Concepts

References

20

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

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

, , +17

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13