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 second edition of this best-selling handbook is bigger, more comprehensive, and now
completely current. In addition to thorough updates to the discussions featured in the first …

We have evaluated the performance of five popular DFT functionals, BH&HLYP, B3PW91,
B3P86, B3LYP and BLYP, in characterizing a set of seven 'well known'transition states. We …

A description of the structure and bonding of novel bis (μ-oxo) dicopper complexes and their
bis (μ-hydroxo) dicopper decomposition products was derived from combined X-ray …

The rearrangement of singlet phenylnitrene (1a) to 1-azacyclohepta-1, 2, 4, 6-tetraene (3a)
has been studied computationally, using the CASSCF and CASPT2N methods in …

Reaction coordinates are computed for the Bergman cyclizations of hex-3-en-1, 5-diyne and
neutral and protonated 3-azahex-3-en-1, 5-diyne at various levels of correlated electronic …

The technique of flash photolysis provides for the direct observation of a short-lived species,
often under conditions that closely resemble those of a thermal reaction where that species …

The use of a rhodium (II) carboxylate catalyst enables the mild and stereoselective formation
of carbazoles from biaryl azides. Intramolecular competition experiments of triaryl azides …

Laser flash photolysis (LFP, Nd: YAG laser, 35 ps, 266 nm, 10 mJ) of phenyl azide (PA)
releases open-shell singlet phenylnitrene (1PN). 1PN has a sharp absorption band at 350 …