Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …

Humanity's technological, economic and societal progress since the onset of the industrial
revolution has left us facing one of the greatest challenges in history, as well as the tools to …

Ring-enlargement reactions can provide a fast route towards the formation of six-membered
single-ring or polycyclic aromatic hydrocarbons (PAHs). To investigate the participation of …

Kinetic investigations into small ethyl esters lay the foundation for a good understanding of
combustion properties, particularly those brought about by the ethyl ester functional group …

We report the first theoretical characterization of the pressure-dependence of hydrogen
abstraction from methyl formate (MF) by a hydroxyl radical (OH) at combustion, atmospheric …

This work aims at comparing and highlighting the main reaction pathways characterizing the
combustion behavior of oxygenated fuels. Ethanol and heavier alcohols are already viable …

Biodiesel combustion models demand detailed understanding of the reactions undertaken
by the ester functional group in the molecule. Investigations of the chemistry of small methyl …

High-accuracy prediction of activation energies and enthalpies of reaction is theoretically
important while computationally challenging for accurately determining the kinetic …

The rate constants of hydrogen abstraction reactions of alkyl ester by H atom are crucial for
optimizing combustion reaction network and improving combustion efficiency of biodiesel …

This work reports a computational kinetic study on the pyrolysis of isopropyl propionate (IPP)
as a biodiesel model using density functional theory (DFT), namely ωB97XD and M06-2X …