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Recent application of calculations of metal complexes based on density functional theory
Ist Teil von
RSC advances, 2016-01, Vol.6 (81), p.77375-77395
Erscheinungsjahr
2016
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Density functional theory (DFT) has become a widely applied computational tool in most chemistry fields. Because of its applicability, DFT calculations involving metal complexes are reviewed. The achievements in the applications of DFT and the diverse DFT usage modes are shown. Developments of exchange-correlation functionals and weak interaction corrections are concisely illustrated. Moreover, practical applications of different functionals are compared and suggestions regarding the selection of functionals are presented. There are basically two methods of obtaining highly accurate exchange-correlation functionals, and borrowing the concept of orbitals from
ab initio
method is still unavoidable in DFT for the foreseeable future.
Recent application of density functional theory (DFT) for metal complexes is reviewed to show the achievements of DFT and the challenges for it, as well as the methods for selecting proper functionals.