The fascinating story of olefin (or alkene) metathesis (eq 1) began almost five decades ago,
when Anderson and Merckling reported the first carbonrcarbon double-bond rearrangement …

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 …

Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …

We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …

We have investigated the performance of eight popular density functionals, four of which are
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …

We present benchmark relative energetics in the catalytic cycle of a model system for
Grubbs second-generation olefin metathesis catalysts. The benchmark data were …

The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts
were explored using density functional theory. The olefin approaches from the “side” …

A quantitative structure− activity relationship (QSAR) model is presented in which both the
independent and dependent (response) variables are derived from density functional theory …

The failure of semilocal density functional theory for medium-and long-range noncovalent
molecular interactions is a long-standing challenge for computational chemistry. Here, we …

We assess the performance of density functional theory (DFT) and Møller–Plesset second-
order perturbation theory (MP2) for predicting structural parameters in Ru complexes, in …