Publicacións en colaboración con investigadores/as de Universidad de Burgos (38)

2017

  1. Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods

    Journal of Chemical Thermodynamics, Vol. 111, pp. 7-19

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

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 7, pp. 5411-5422

2016

  1. 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

  2. A molecular dynamics study on aminoacid-based ionic liquids

    Journal of Molecular Liquids, Vol. 213, pp. 201-212

  3. DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

    Journal of Chemical Physics, Vol. 144, Núm. 15

  4. 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

  5. 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

  6. 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

  7. Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption

    RSC Advances, Vol. 6, Núm. 110, pp. 109201-109210

2015

  1. A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 1, pp. 605-618

  2. 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

  3. 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

  4. A theoretical study on mitigation of CO2 through advanced deep eutectic solvents

    International Journal of Greenhouse Gas Control, Vol. 39, pp. 62-73

  5. 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

  6. An approach for the rationalization of melting temperature for deep eutectic solvents from DFT

    Chemical Physics Letters, Vol. 634, pp. 151-155

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

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 40, pp. 26875-26891

  8. Characterization of Amide-Alkanediol Intermolecular Interactions

    Journal of Physical Chemistry B, Vol. 119, Núm. 13, pp. 4725-4738

  9. DFT study of the ambipolar character of polymers on the basis of s-tetrazine and aryl rings

    Journal of Physical Chemistry C, Vol. 119, Núm. 9, pp. 4588-4599

  10. Deep eutectic solvents: Physicochemical properties and gas separation applications

    Energy and Fuels, Vol. 29, Núm. 4, pp. 2616-2644

  11. 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