Concepedia

Spectroscopic (FT-IR, FT-Raman, NBO) investigation and molecular docking study of a herbicide compound Bifenox

G. Karpagakalyaani, J. Daisy Magdaline, T. Chithambarathanu, D. Aruldhas, A. Ronaldo Anuf

Chemical Data Collections · 2020 · 24 citations · 58 references

DOI

Concepts

References

58

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

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

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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

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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

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<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

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