Publications by the researcher in collaboration with MANUEL FERNÁNDEZ GÓMEZ (85)

2016

  1. A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear: Fac -ReI(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils

    Dalton Transactions, Vol. 45, Núm. 38, pp. 15142-15154

  2. 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

  3. 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. Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?

    Journal of Physical Chemistry C, Vol. 119, Núm. 33, pp. 18945-18955

  3. 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. An experimental and theoretical study on the reaction of Cl with CF 3CF2CH2OH

    Molecular Physics, Vol. 111, Núm. 6, pp. 753-763

  3. 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

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

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

  5. Heteropolyhedral silver compounds containing the polydentate ligand N,N,O-E-[6-(hydroxyimino)ethyl]-1,3,7-trimethyllumazine. Preparation, spectral and XRD structural study and AIM calculations

    Dalton Transactions, Vol. 42, Núm. 2, pp. 530-541

  6. Structural characterization of derivatives of 4-methylcoumarin - Theoretical and experimental studies

    Journal of Molecular Structure, Vol. 1043, pp. 109-115

  7. 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. Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone

    Structural Chemistry, Vol. 23, Núm. 5, pp. 1573-1584

  2. Derivatives of benzo[b]furan. Part II. Structural studies of derivatives of 2-and 3-benzo[b]furancarboxylic acids

    Structural Chemistry, Vol. 23, Núm. 5, pp. 1617-1629

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

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

  4. 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