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 …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

As the main constituent of natural gas, alkanes are arguably Nature's most plentiful organic
base chemicals that are easily accessible. Chemists have long coveted the use of alkanes …

Vinylcyclopropane was introduced to the chemical world through Gustavson's reported
synthesis of the hydrocarbon late in the 19th century. 1 The preparation from C (CH2Br) 4 …

C− H bond activations of benzene and methane by M (η 2-O2CH) 2 (M= Pd or Pt) are
theoretically investigated with density functional theory (DFT), MP2-MP4 (SDQ), and CCSD …

A review of the polyspherical approach to the kinetic operators for polyatomic molecules is
given. This approach provides general and correct forms of the kinetic energy operator …

The transmetalation step of the Suzuki–Miyaura cross-coupling between aryl groups is
analyzed by means of DFT calculations with the Becke3LYP functional. The halide …

Photochemical water splitting is a promising avenue to sustainable, clean energy and fuel
production. Gallium nitride (GaN) and its solid solutions are excellent photocatalytic …

Trans-metalation process in the palladium-catalyzed borylation of iodobenzene with diboron
was theoretically investigated with the DFT method. Palladium (II) hydroxo phenyl complex …

In this review, we present our recent studies on the MO+ CH4 and M+ CH3OH model
reactions (M= transition metals) in order to provide quantitative information regarding the …