Concepedia

Molecular properties of a bis(ketoiminato)-bis(tricarbonyliron) complex obtained by symmetric cleavage from acetophenone azine. Idealized symmetry in anti and syn isomers studied by X-ray diffraction, NMR and density functional theory

Andrzej Zimniak, Grzegorz Bakalarski

Journal of Molecular Structure · 2001 · 15 citations · 9 references

DOI

Concepts

References

9

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

van der Waals Volumes and Radii

A. Bondì · The Journal of Physical Chemistry · 1964 · 19.2K citations

, , +8

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

, , +14

Validation of the general purpose tripos 5.2 force field

Matthew Clark, Richard D. Cramer, N. Van Opdenbosch · Journal of Computational Chemistry · 1989 · 2.8K citations

, , +17