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Items: 1 to 20 of 38

1.

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2.

Atilhan M, Altamash T, Aparicio S.

Molecules. 2019 Aug 15;24(16). pii: E2963. doi: 10.3390/molecules24162963.

2.

Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations.

Amhamed A, Atilhan M, Berdiyorov G.

Molecules. 2019 May 27;24(10). pii: E2014. doi: 10.3390/molecules24102014.

3.

Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients.

Gutiérrez A, Aparicio S, Atilhan M.

Phys Chem Chem Phys. 2019 May 28;21(20):10621-10634. doi: 10.1039/c9cp01408j. Epub 2019 May 13.

PMID:
31080981
4.

A theoretical study on lidocaine solubility in deep eutectic solvents.

Gutiérrez A, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2018 Nov 7;20(43):27464-27473. doi: 10.1039/c8cp05641b.

PMID:
30357182
5.

A theoretical study on mixtures of amino acid-based ionic liquids.

Herrera C, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2018 Apr 18;20(15):10213-10223. doi: 10.1039/c7cp08533h.

PMID:
29594303
6.

Molecular Modeling Analysis of CO2 Absorption by Glymes.

Gutiérrez A, Atilhan M, Aparicio S.

J Phys Chem B. 2018 Feb 15;122(6):1948-1957. doi: 10.1021/acs.jpcb.7b10276. Epub 2018 Feb 6.

PMID:
29377697
7.

Insights into Glycol Ether-Alkanol Mixtures from a Combined Experimental and Theoretical Approach.

Alcalde R, Gutiérrez A, Atilhan M, Trenzado JL, Aparicio S.

J Phys Chem B. 2017 Jun 8;121(22):5601-5612. doi: 10.1021/acs.jpcb.7b03598. Epub 2017 May 26.

PMID:
28520432
8.

Elucidating the Properties of Graphene-Deep Eutectic Solvents Interface.

Atilhan M, Costa LT, Aparicio S.

Langmuir. 2017 May 30;33(21):5154-5165. doi: 10.1021/acs.langmuir.7b00767. Epub 2017 May 16.

PMID:
28485942
9.

Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach.

García G, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2017 Feb 15;19(7):5411-5422. doi: 10.1039/c6cp08151g.

PMID:
28164188
10.

Behavior of Deep Eutectic Solvents under External Electric Fields: A Molecular Dynamics Approach.

Atilhan M, Aparicio S.

J Phys Chem B. 2017 Jan 12;121(1):221-232. doi: 10.1021/acs.jpcb.6b09714. Epub 2016 Dec 22.

PMID:
27936795
11.

Investigation of Ester- and Amide-Linker-Based Porous Organic Polymers for Carbon Dioxide Capture and Separation at Wide Temperatures and Pressures.

Ullah R, Atilhan M, Anaya B, Al-Muhtaseb S, Aparicio S, Patel H, Thirion D, Yavuz CT.

ACS Appl Mater Interfaces. 2016 Aug 17;8(32):20772-85. doi: 10.1021/acsami.6b05927. Epub 2016 Aug 5.

12.

Physicochemical Insights on Alkylcarbonate-Alkanol Solutions.

Alcalde R, Atilhan M, Trenzado JL, Aparicio S.

J Phys Chem B. 2016 Jun 9;120(22):5015-28. doi: 10.1021/acs.jpcb.6b02961. Epub 2016 May 26.

PMID:
27171831
13.

Flavonol-carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features.

García G, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2016 Feb 14;18(6):4760-71. doi: 10.1039/c5cp07629c.

PMID:
26800281
14.

In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets.

García G, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2016 Jan 14;18(2):1212-24. doi: 10.1039/c5cp05376e.

PMID:
26658819
15.

Assessment of DFT methods for studying acid gas capture by ionic liquids.

García G, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2015 Oct 28;17(40):26875-91. doi: 10.1039/c5cp04283f.

PMID:
26399898
16.

Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids.

García G, Atilhan M, Aparicio S.

J Phys Chem B. 2015 Sep 24;119(38):12455-63. doi: 10.1021/acs.jpcb.5b05187. Epub 2015 Sep 10.

17.

Theoretical Study of Renewable Ionic Liquids in the Pure State and with Graphene and Carbon Nanotubes.

García G, Atilhan M, Aparicio S.

J Phys Chem B. 2015 Sep 17;119(37):12224-37. doi: 10.1021/acs.jpcb.5b03809. Epub 2015 Sep 1.

PMID:
26305599
18.

A detailed study of cholinium chloride and levulinic acid deep eutectic solvent system for CO2 capture via experimental and molecular simulation approaches.

Ullah R, Atilhan M, Anaya B, Khraisheh M, García G, ElKhattat A, Tariq M, Aparicio S.

Phys Chem Chem Phys. 2015 Aug 28;17(32):20941-60. doi: 10.1039/c5cp03364k. Epub 2015 Jul 27.

PMID:
26214080
19.

Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism.

García G, Atilhan M, Aparicio S.

J Phys Chem B. 2015 Aug 20;119(33):10616-29. doi: 10.1021/acs.jpcb.5b03608. Epub 2015 Aug 6.

PMID:
26207901
20.

Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective.

García G, Atilhan M, Aparicio S.

Phys Chem Chem Phys. 2015 Jul 7;17(25):16315-26. doi: 10.1039/c5cp02432c. Epub 2015 Jun 4.

PMID:
26040507

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