Tetramethylethylenediamine (TMEDA) is a promising green propellant fuel and reactivity
promoter. However, the reactions between TMEDA and O 2 are usually overlooked under …

The open source rate‐based Reaction Mechanism Generator (RMG) software and its
thermochemical and kinetics databases were extended to include nitrogen as a heteroatom …

Aliphatic amines are an important class of nitrogen-containing compounds present in
renewable fuels such as bio-oils. Conversion of this fuel-bound nitrogen can lead to the …

A detailed computational study of the dehydrogenation reaction of trans-propylamine (trans-
PA) in the gas phase has been performed using density functional method (DFT) and CBS …

A detailed computational study of the decomposition reaction mechanisms of cis-
propylamine (cis-PA), trans-propylamine (trans-PA), and the cis-isomer of its protonated form …

A computational study of the ozonolysis of phenanthrene has been carried out using DFT
methods (B3LYP and M06-2X). The reaction mechanism for the ozonolysis was studied in …

The gas‐phase ozonolysis reaction of methylbutenol through the Criegee mechanism is
investigated. The initial reaction leads to a primary ozonide (POZ) formation with barriers in …

Melamine and its metabolites: ammeline, ammelide, and cyanuric acid have attracted great
attention as food contaminants. They are added illegally to milk to increase the protein …

In this paper, the reaction mechanism for N 2 O with CO on the surface of Ni 5 cluster was
investigated by the B3LYP method of density functional theory (DFT). Ni atom of various …

Small amines represent an accessible model to understand the reactivity of the nitrogenous
components of biomass during combustion and pyrolysis processes. In this work, the …