The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …

We introduce the new MOR41 benchmark set consisting of 41 closed-shell organometallic
reactions resembling many important chemical transformations commonly used in transition …

Standard approximations to the density functional theory exchange-correlation functional
have been extraordinary successful, but calculating formation enthalpies of reactions …

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 …

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …

We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …