Publicaciones en las que colabora con AMPARO NAVARRO RASCÓN (35)

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

2013

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

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

2011

  1. 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

  2. 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

  3. 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. A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes

    Polymer, Vol. 50, Núm. 1, pp. 317-327

  2. New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene

    Chemical Physics, Vol. 361, Núm. 1-2, pp. 94-105

  3. 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

2007

  1. Molecular structure, vinyl rotation barrier, and vibrational dynamics of 2,6-dichlorostyrene. A theoretical and experimental research

    Journal of Physical Chemistry A, Vol. 111, Núm. 28, pp. 6406-6419

  2. Neutrones y vibraciones moleculares: Aplicación a algunos casos seleccionados

    Homenaje al profesor don Fermín Capitán: Investigación actual de la Escuela Analítica de Granada (Editorial Universidad de Granada), pp. 739-768

2006

  1. The molecular structure and vibrational spectrum of 4-chlorostyrene

    Journal of Molecular Structure, Vol. 789, Núm. 1-3, pp. 118-127

  2. Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

    Chemical Physics, Vol. 330, Núm. 1-2, pp. 26-42

2005

  1. Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase

    Chemical Physics