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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 ...
A quantum chemistry study of natural gas hydrates
(
Springer Verlag
, 2014 , Article)
The structure and properties of natural gas hydrates containing hydrocarbons, CO2, and N2 molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages ...
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, ...
Insights into alkyl lactate + water mixed fluids
(
Elsevier B.V.
, 2014 , Article)
The properties and nanoscopic structure of alkyl lactate + water binary mixtures were studied at 298.15 K in the whole composition range. Thermophysical measurements and spectroscopic studies allowed analysing the ...