Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the
chemical industry. The efficient and selective activation of C–H bonds can convert abundant …

Natural gas is an important energy resource for electric power generation and other energy
needs. Recent discoveries of vast reserves of shale gas greatly increased its abundance …

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 …

Catalytic partial oxidation of methane has been reviewed with an emphasis on the reaction
mechanisms over transition metal catalysts. The thermodynamics and aspects related to …

We review and provide a perspective on multiscale modeling of catalytic reactions with
emphasis on mechanism development and application to complex and emergent systems …

The increasing environmental concerns due to anthropogenic CO2 emissions have called
for an alternate sustainable source to fulfill rising chemical and energy demands and reduce …

This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …

The direct partial oxidation of methane to methanol promises an energy‐efficient and
environmental‐friendly utilization of natural gas. Unfortunately, current technologies confront …

Highly endothermic (or exothermic) heterogeneous catalytic reactions are performed
commonly in fixed-bed reactors with small tube-to-particle-diameter ratios N both in …

A detailed multi-step reaction mechanism is developed for modeling steam reforming of
methane over nickel-based catalysts. The mechanism also includes partial and total …