Química Física y Química Inorgánica
Département
Mert
Atilhan
Publications dans lesquelles il/elle collabore avec Mert Atilhan (33)
2017
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Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods
Journal of Chemical Thermodynamics, Vol. 111, pp. 7-19
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Simultaneous CO2 and SO2 capture by using ionic liquids: A theoretical approach
Physical Chemistry Chemical Physics, Vol. 19, Núm. 7, pp. 5411-5422
2016
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Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO
2
, SO
2
and water from molecular dynamics
Journal of Molecular Liquids, Vol. 220, pp. 910-917
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A molecular dynamics study on aminoacid-based ionic liquids
Journal of Molecular Liquids, Vol. 213, pp. 201-212
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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
Energy and Fuels, Vol. 30, Núm. 4, pp. 2821-2832
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Flavonol-carbon nanostructure hybrid systems: A DFT study on the interaction mechanism and UV/Vis features
Physical Chemistry Chemical Physics, Vol. 18, Núm. 6, pp. 4760-4771
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In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets
Physical Chemistry Chemical Physics, Vol. 18, Núm. 2, pp. 1212-1224
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Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
RSC Advances, Vol. 6, Núm. 110, pp. 109201-109210
2015
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A density functional theory insight towards the rational design of ionic liquids for SO2 capture
Physical Chemistry Chemical Physics, Vol. 17, Núm. 20, pp. 13559-13574
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A detailed study of cholinium chloride and levulinic acid deep eutectic solvent system for CO2capture via experimental and molecular simulation approaches
Physical Chemistry Chemical Physics, Vol. 17, Núm. 32, pp. 20941-20960
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A theoretical study on mitigation of CO2 through advanced deep eutectic solvents
International Journal of Greenhouse Gas Control, Vol. 39, pp. 62-73
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Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective
Physical Chemistry Chemical Physics, Vol. 17, Núm. 25, pp. 16315-16326
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An approach for the rationalization of melting temperature for deep eutectic solvents from DFT
Chemical Physics Letters, Vol. 634, pp. 151-155
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Assessment of DFT methods for studying acid gas capture by ionic liquids
Physical Chemistry Chemical Physics, Vol. 17, Núm. 40, pp. 26875-26891
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Characterization of Amide-Alkanediol Intermolecular Interactions
Journal of Physical Chemistry B, Vol. 119, Núm. 13, pp. 4725-4738
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Deep eutectic solvents: Physicochemical properties and gas separation applications
Energy and Fuels, Vol. 29, Núm. 4, pp. 2616-2644
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Density functional theory study on the cholinium dihydrogenphosphate ionic liquid for acid gas removal
Journal of Solution Chemistry, Vol. 44, Núm. 3-4, pp. 890-899
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Flavonols on graphene: a DFT insight
Theoretical Chemistry Accounts, Vol. 134, Núm. 5
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Interaction Mechanism Insights on the Solvation of Fullerene B80with Choline-based Ionic Liquids
Journal of Physical Chemistry B, Vol. 119, Núm. 38, pp. 12455-12463
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Interfacial Properties of Deep Eutectic Solvents Regarding to CO2 Capture
Journal of Physical Chemistry C, Vol. 119, Núm. 37, pp. 21413-21425