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Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2
(
Springer Verlag
, 2014 , Article)
The short-range properties of alkylpiperazine ionic liquids paired with propionate and lactate anions were analyzed and their affinity for CO 2 molecules studied using density functional theory. Anion-cation interactions ...
Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
(
American Chemical Society
, 2014 , Article)
Quantum chemistry methods were used to analyze the properties of ionic pairs formed by combination of the 1-ethyl-3-methylimidazolium cation with anions derived from alanine, glycine, serine, and phenylalanine amino acids, ...
Viscous origin of ionic liquids at the molecular level: A quantum chemical insight
(
Elsevier
, 2014 , Article)
The viscosity of selected families of ionic liquids has been assessed at the molecular level as a function of the intermolecular interactions using Density Functional Theory together with Atoms-in-a-Molecule and Natural ...
Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
(
Nature Publishing Group
, 2019 , Article)
Oxygenated organic compounds derived from biomass (biofuel) are a promising alternative renewable energy resource. Alcohols are widely used as biofuels, but studies on bifunctional alcohols are still limited. This work ...
Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
(
Royal Society of Chemistry
, 2016 , Article)
The properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional ...
Physicochemical Insights on Alkylcarbonate-Alkanol Solutions
(
American Chemical Society
, 2016 , Article)
Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and ...