Publications in collaboration with researchers from Universidad de Jaén (21)

2023

  1. Conformations of borneol and isoborneol in the gas phase: Their monomers and microsolvation clusters

    Journal of Chemical Physics, Vol. 159, Núm. 19

2018

  1. Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water

    Chemistry - A European Journal, Vol. 24, Núm. 3, pp. 721-729

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

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. 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

  2. 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