Publicaciones en colaboración con investigadores/as de Universidad de Castilla-La Mancha (24)

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

2015

  1. 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

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

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

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

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

2010

  1. Atmospheric reactions of (H)- and (D)-fluoroalcohols with chlorine atoms

    ChemPhysChem, Vol. 11, Núm. 2, pp. 442-451

2009

  1. Theoretical calculation of atmospheric reactions. The case of CH3-CHxOH(CH3)1-x-CHy(CH3)3-y, (x = 1,0; y = 2,1) + Cl

    Chemical Physics, Vol. 359, Núm. 1-3, pp. 132-140

2008

  1. Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols

    Journal of Chemical Physics, Vol. 129, Núm. 19

2007

  1. An experimental and theoretical study of the reaction of ethanethiol with Cl atoms

    Chemical Physics Letters, Vol. 438, Núm. 4-6, pp. 184-189

2006

  1. Atmospheric reactions Cl+CH3-(CH2)n-OH (n=0-4): A kinetic and theoretical study

    Journal of Chemical Physics, Vol. 125, Núm. 10

2003

  1. A new insight into the vibrational analysis of pyridine

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 59, Núm. 12, pp. 2815-2839

1999

  1. Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculations on the Internal Vibrations of Pyrimidine

    Journal of Physical Chemistry A, Vol. 103, Núm. 29, pp. 5833-5840

  2. Unambiguous formalism of molecular vibrations: Use of redundant coordinates and canonical matrices

    Journal of Chemical Physics, Vol. 110, Núm. 7, pp. 3302-3308

1996

  1. Vibrational redundant coordinates of buckminsterfullerene

    Chemical Physics Letters, Vol. 253, Núm. 1-2, pp. 32-36

1995

  1. A topological geometric method for the obtention of symmetry-adapted functions for point groups III. The cubic group

    Computers and Mathematics with Applications, Vol. 29, Núm. 10, pp. 35-39

  2. A topological geometric method for the obtention of symmetry-adapted functions for point groups IV. The dihedral groups

    Computers and Mathematics with Applications, Vol. 29, Núm. 10, pp. 41-44

1993

  1. A topological geometric method for the obtention of symmetry-adapted functions for point groups I. General theory

    Computers and Mathematics with Applications, Vol. 26, Núm. 2, pp. 79-85