Quantum–mechanical transition states can aid in the identification of promising catalysts for
methane C–H activation and functionalization. However, only a limited amount of the vast …

Density functional theory and high-level ab initio electronic structure calculations are
performed to study the mechanism of the partial oxidation of methane to methanol facilitated …

Computational modeling of the methane-to-methanol catalytic conversion reaction on the
carbon-boron nitride nanosheet (C-BNN) was reported with the density functional theory …

This paper presents a comprehensive mechanistic investigation into the partial oxidation of
methane to methanol on bare and ZSM-5-supported Pd4 clusters utilizing N2O as an …

The conversion of methane to methanol (MTM) catalyzed by FeOCH3+ and FeCH3+ is
investigated by means of multireference configuration interaction (MRCI), single-reference …

A density functional theory (DFT) study (BMK/6-31+ G (d)) was initiated to investigate the
activation of benzylic carbon–hydrogen bonds by a molybdenum-oxo complex with a …

Zirconium monoxide, ZrO, was studied by multi-reference configuration interaction (MRCI)
and coupled cluster methods using large basis sets in conjunction with effective core …

Second-and third-row (typically precious metals) transition metal complexes are known to
possess certain electronic features that define their structure and reactivity and are usually …

High-level electronic structure calculations are initially performed to investigate the
electronic structure of RhO2+. The construction of potential energy curves for the ground and …

CH4 has attracted considerable interest as a clean energy source. The CH4 molecule has
very stable chemical properties, such as the C–H bond is very strong, and therefore, CH4 …