Lack of quality data and difficulty generating these data hinder quantitative understanding of
reaction kinetics. Specifically, conventional methods to generate transition state structures …

Accurate quantitative chemical kinetic models are useful in many applications, ranging from
design of chemical processes to building a consensus for international treaties (eg the …

Traditionally, the study of reaction mechanisms of complex reaction systems such as
combustion has been performed on an individual basis by optimizations of transition …

This study presents the generation and optimization of a detailed mechanism for the non-
oxidative coupling of methane (NOCM), consisting of 1,112 species and 106,877 gas-phase …

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction
mechanisms and modeling their kinetics. Recently, machine learning (ML) models have …

With the rise in production of natural gas, there is increased interest in homogeneous partial
oxidation (POX) to convert methane to syngas (CO+ H2), ethene (C2H4) and acetylene …

The experimentally observed interplay between catalytic activation of methane on Fe© SiO 2
and gas-phase free radical methane coupling under non-oxidative conditions is analyzed by …

Dry reforming of CH4, either by co-feeding CH4 and CO2 from waste streams or directly
using biogas, has potential as a CO2-sink. This study investigates entirely thermal, catalyst …

Supercritical fluids exhibit peculiar inhomogeneity, which strongly affects reaction behaviors
in them. However, explanations for inhomogeneity and its effect on reactions are both …

In the perspective of decarbonizing the chemical and energy industries, the production of
hydrogen from the thermal and thermo-catalytic pyrolysis of hydrocarbons has been …