Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
I Stylianakis, N Zervos, JH Lii, DA Pantazis… - Journal of Computer …, 2023 - Springer
We selected 145 reference organic molecules that include model fragments used in
computer-aided drug design. We calculated 158 conformational energies and barriers using …
computer-aided drug design. We calculated 158 conformational energies and barriers using …
Experimental and kinetic modeling study of tetramethylethylenediamine: A promising green propellant fuel
Y Wu, X Kong, T Yu, Z Mai, S Cao, Q Yu, J Liang… - Combustion and …, 2023 - Elsevier
Tetramethylethylenediamine (TMEDA) is a promising green propellant fuel and reactivity
promoter. However, the reactions between TMEDA and O 2 are usually overlooked under …
promoter. However, the reactions between TMEDA and O 2 are usually overlooked under …
Kinetic study of hydrogen abstraction and unimolecular decomposition reactions of diethylamine during pyrolysis and oxidation
S Wang, H Li, L Guo, S Zhang, Y Xu, YB Zhu… - International Journal of …, 2024 - Elsevier
Diethylamine (DEA) represents a nitrogen-containing bio-oil model compound and an
amine-model compound during the co-combustion of ammonia and hydrocarbons. Kinetics …
amine-model compound during the co-combustion of ammonia and hydrocarbons. Kinetics …
Insights into the role of the H-abstraction reaction kinetics of amines in understanding their degeneration fates under atmospheric and combustion conditions
Y Shang, SN Luo - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Amines, a class of prototypical volatile organic compounds, have garnered considerable
interest within the context of atmospheric and combustion chemistry due to their substantial …
interest within the context of atmospheric and combustion chemistry due to their substantial …
Automated reaction mechanism generation including nitrogen as a heteroatom
The open source rate‐based Reaction Mechanism Generator (RMG) software and its
thermochemical and kinetics databases were extended to include nitrogen as a heteroatom …
thermochemical and kinetics databases were extended to include nitrogen as a heteroatom …
Low-energy electron scattering from ethyl amine and propyl amine: a comparative study
N Bhavsar, PC Vinodkumar… - The Journal of Physical …, 2024 - ACS Publications
In this study, we investigate the low-energy electron (< 20 eV) scattering cross sections for
the linear ethyl amine and propyl amine using the R-matrix approach. A theoretical study is …
the linear ethyl amine and propyl amine using the R-matrix approach. A theoretical study is …
Combustion of ethylamine, dimethylamine and diethylamine: theoretical and kinetic modeling study
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 …
renewable fuels such as bio-oils. Conversion of this fuel-bound nitrogen can lead to the …
Computational study of the unimolecular and bimolecular decomposition mechanisms of propylamine
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 …
PA) in the gas phase has been performed using density functional method (DFT) and CBS …
Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine
The pyrolysis and oxidation chemistry of diethylamine (DEA), a nitrogen-containing bio-oil
model compound, is investigated theoretically and experimentally at low to intermediate …
model compound, is investigated theoretically and experimentally at low to intermediate …
Decomposition of ethylamine through bimolecular reactions
Ethylamine (EA) often serves as a surrogate species to represent aliphatic amines that occur
in biofuels. This contribution reports, for the first time, the thermochemical and kinetic …
in biofuels. This contribution reports, for the first time, the thermochemical and kinetic …