Publications by the researcher in collaboration with María Paz Fernández-Liencres de la Torre (9)

2016

  1. Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach

    Journal of Chemical Physics, Vol. 145, Núm. 5

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

2014

  1. Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study

    Journal of Chemical Physics, Vol. 140, Núm. 4

2011

  1. Theoretical study of the effect of alkyl and alkoxy lateral chains on the structural and electronic properties of π-conjugated polymers consisting of phenylethynyl-1,3,4-thiadiazole

    Journal of Physical Chemistry C, Vol. 115, Núm. 6, pp. 2865-2873

2010

  1. Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics

    Journal of Chemical Physics, Vol. 132, Núm. 6

  2. Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research

    Chemical Physics, Vol. 374, Núm. 1-3, pp. 62-76

  3. The role of linear alkyl and alkoxy side chains in the modulation of the structure and electrical properties of bithiophene:a theoretical study

    Australian Journal of Chemistry

  4. Theoretical study of Bis(phenylethynyl)thienoacenes as precursors of molecular wires for molecular electronics

    Journal of Physical Chemistry C, Vol. 114, Núm. 28, pp. 12325-12334

2009

  1. Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials

    Journal of Chemical Physics, Vol. 130, Núm. 23