Publicaciones en las que colabora con MANUEL FERNÁNDEZ GÓMEZ (27)

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. 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. 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

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. A new, reduced set of scaling factors for both SQM and ESFF calculations

    Vibrational Spectroscopy, Vol. 52, Núm. 1, pp. 16-21

  2. 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

  3. 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

  4. 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

  5. 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. An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative

    Journal of Molecular Structure, Vol. 924-926, Núm. C, pp. 493-503

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

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

  4. 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

2008

  1. A new five-coordinated CuIP2NO2 system: XRD structure of 6-acetyl-1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione and its Cu(i) (N5,O61,O4)-tridentate complex with triphenylphosphine. An AIM study of the nature of metal-ligand bonds

    Dalton Transactions, pp. 6461-6466

  2. An effective scaling frequency factor method for harmonic vibrational frequencies: The factors' transferability problem

    Chemical Physics Letters, Vol. 465, Núm. 4-6, pp. 290-294

2007

  1. An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: theory and preliminary application to toluene

    Chemical Physics Letters, Vol. 446, Núm. 1-3, pp. 191-198

  2. 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

  3. 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