Concepedia

Sulfur in different chemical surroundings – S K XANES spectra of sulfur-containing heterocycles and their quantum-chemically supported interpretation

Beate Flemmig, Hartwig Modrow, Karl Heinz Hallmeier, J. Hormes, J. Reinhold, Rüdiger Szargan

Chemical Physics · 2001 · 20 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

Structure and growth of self-assembling monolayers

Frank Schreiber · Progress in Surface Science · 2000 · 2.5K citations

, , +12

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

David J. Tozer, Nicholas C. Handy · The Journal of Chemical Physics · 1998 · 960 citations

, , +17

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?

Ralf Stowasser, Roald Hoffmann · Journal of the American Chemical Society · 1999 · 673 citations

, , +16