Publications by the researcher in collaboration with Gregorio García Moreno (22)

2016

  1. 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

  2. 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

  2. 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

2014

  1. Electronic structure and charge transport properties of a series of 3,6-(diphenyl)-s-tetrazine derivatives: Are they suitable candidates for molecular electronics?

    Journal of Physical Chemistry C, Vol. 118, Núm. 46, pp. 26427-26439

  2. 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

2013

  1. A tuned LRC-DFT design of ambipolar diketopyrrolopyrrole-containing quinoidal molecules interesting for molecular electronics

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 6, pp. 2591-2601

  2. Confinement effects on UV-visible absorption spectra: β-Carotene inside carbon nanotube as a test case

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 8, pp. 1239-1243

  3. Crystal structure and charge transport properties of poly(arylene- ethynylene) derivatives: A DFT approach

    Journal of Chemical Physics, Vol. 138, Núm. 15

  4. Theoretical approach to the study of thiophene-based discotic systems as organic semiconductors

    Journal of Physical Chemistry C, Vol. 117, Núm. 1, pp. 15-22

2012

  1. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Chemical Physics, Vol. 408, pp. 17-27

  2. Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight

    Organic Electronics, Vol. 13, Núm. 12, pp. 3244-3253

  3. Semiconductores orgánicos pi-conjugados basados en tiofeno: un estudio teórico

    Semiconductores orgánicos pi-conjugados basados en tiofeno: un estudio teórico

2011

  1. Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

    Chemical Physics, Vol. 379, Núm. 1-3, pp. 51-56

  2. Influence of the alkyl and alkoxy side chains on the electronic structure and charge-transport properties of polythiophene derivatives

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 21, pp. 10091-10099

  3. Optoelectronic and charge transport properties of oligomers based on phenylethynylene units linked to thieno-acenes: A DFT study

    Journal of Physical Chemistry C, Vol. 115, Núm. 14, pp. 6922-6932

  4. 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