Artificial Neural Networks (ANNs) are transforming how we understand chemical mixtures,
providing an expressive view of the chemical space and multiscale processes. Their …

Understanding the low-and intermediate-temperature oxidation chemistry of oxygenated
fuels like dimethyl ether (DME) at high pressure is paramount to the development of …

Enthalpies of formation of adsorbates are crucial parameters in the microkinetic modeling of
heterogeneously catalyzed reactions since they quantify the stability of intermediates on the …

The first isomerization reaction of an alkylperoxy (RO2) radical holds significant importance
in low-temperature oxidation, as it governs the branching ratios of the hydroperoxyalkyl …

One hundred years ago, at an earlier Faraday Discussion meeting, Lindemann presented a
mechanism that provides the foundation for contemplating the pressure dependence of …

Light is a major driver of the chemistry of the atmosphere and usually involves the photolytic
fragmentation of molecules into radicals before their reaction. New results show that …

The enthalpies of formation are computed for a large number of per-and poly fluoroalkyl
substances (PFAS) using a connectivity-based hierarchy (CBH) approach. A combination of …

The kinetics of prompt dissociation involves rovibrationally excited species (generally
formed by exothermic reactions) which may dissociate or isomerize prior to thermalization …

Bioderived ethers have recently drawn attention as a response to increasing demands for
clean alternative fuels. A theory-experiment combined approach was introduced for five …

Dimethyl ether (DME) oxidation is a model chemical system with a small number of
prototypical reaction intermediates that also has practical importance for low-carbon …