تصفح حسب المؤلف "García, Gregorio"
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A molecular dynamics study on aminoacid-based ionic liquids
Herrera, Cesar; García, Gregorio; Atilhan, Mert; Aparicio, Santiago ( Elsevier , 2016 , Article)The properties of aminoacid based ionic liquids are studied using classic molecular dynamic simulations. Ionic liquids comprising glycine, serine, alanine and phenyl alanine anions combined with 1-ethyl-3-methylimidazolium, ... -
Experimental and DFT Approach on the Determination of Natural Gas Hydrate Equilibrium with the Use of Excess N2 and Choline Chloride Ionic Liquid as an Inhibitor
Tariq, Mohammad; Atilhan, Mert; Khraisheh, Majeda; Othman, Enas; Castier, Marcelo; García, Gregorio; Aparicio, Santiago; Tohidi, Bahman... more authors ... less authors ( American Chemical Society , 2016 , Article)This work presents the characterization of hydrate-forming conditions of a Qatari natural gas-type mixture, QNG-S1, obtained using two different experimental methods, namely, a benchtop reactor and a gas hydrate autoclave. ... -
Flavonol-carbon nanostructure hybrid systems: A DFT study on the interaction mechanism and UV/Vis features
García, Gregorio; Atilhan, Mert; Aparicio, Santiago ( Royal Society of Chemistry , 2016 , Article)Flavonols are a class of natural compounds with potential biological and pharmacological applications. They are also natural pigments responsible for the diversity of colors in plants. Flavonols offer the possibility of ... -
Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
Altamash, Tausif; Atilhan, Mert; Aliyan, Amal; Ullah, Ruh; García, Gregorio; Aparicio, Santiago... more authors ... less authors ( 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 ...