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

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