This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

The activation strain model is a powerful tool for understanding reactivity, or inertness, of
molecular species. This is done by relating the relative energy of a molecular complex along …

In this Perspective, we highlight the main challenges to be addressed in the development of
heterogeneous catalysts for the direct functionalization of methane. Along with our personal …

This review presents a critical assessment of the kinetics and mechanisms of the oxidation of
organic compounds, X (organosulfur compounds, amines, phenols, alcohols, hydrocarbons …

This brief essay consists of a few “exciting stories” devoted to relations within a metal-
complex catalyst between a metal ion and a coordinated ligand. When, as in the case of a …

Reaction paths underlying the catalytic oxidation of methane with H2O2 over an Fe
containing MIL-53 (Al) metal–organic framework were studied by periodic DFT calculations …

Lyses and formation of the Osingle bondO bond constitute key reactions in Biochem. A quite
common feature of these reactions in biological systems is that they are catalyzed by first …

The binuclear manganese (IV) complex [Mn 2 L 2 O 3][PF 6] 2 (L= 1, 4, 7-trimethyl-1, 4, 7-
triazacyclononane)(compound 1) catalyzes very efficiently the oxygenation of alkanes with H …

Tri-n-butyl phosphate (TBP), used as the extractant in nuclear fuel reprocessing, shows
superior extraction abilities for Pu (IV) over a large number of fission products including Zr …

The electronic structure explanation of H abstraction from aliphatic CH bonds by the ferryl
ion, FeIVO2+, has received a great deal of attention. We review the insights that have been …