Concepedia

Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2

Shaun D. Wong, Martin Srnec, Megan L. Matthews, Lei V. Liu, Yeonju Kwak, Kiyoung Park, Caleb B. Bell, E. Ercan, Jiyong Zhao, Yoshitaka Yoda,

Nature · 2013 · 259 citations · 49 references

DOI

Concepts

References

49

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

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15