We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

The accurate description of open‐shell molecules, in particular of transition metal complexes
and clusters, is still an important challenge for quantum chemistry. Although density …

After the second edition introduced first density functional theory aspects, this third edition
expands on this topic and offers unique practice in molecular mechanics calculations and …

Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …

High-valent FeIV O species are key intermediates in the catalytic cycles of many
mononuclear non-heme iron enzymes and have been structurally defined in model systems …

Iron nitrosyl complexes are a particularly challenging case for density functional theory. In
particular, for the low-spin state, different exchange–correlation functionals yield very …

We present an approach for the calculation of spin density distributions for molecules that
require very large active spaces for a qualitatively correct description of their electronic …

Quantum chemical studies of molecules incorporating a Cu2O22+ core - ScienceDirect Skip to
main contentSkip to article Elsevier logo Journals & Books Search RegisterSign in View PDF …

The ground and lower excited states of Fe2, Fe2-, and FeO+ were studied using a number of
density functional theory (DFT) methods. Specific attention was paid to the relative state …