Publicaciones en las que colabora con JOSÉ MANUEL GRANADINO ROLDÁN (24)

2018

  1. A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

    Future Medicinal Chemistry, Vol. 10, Núm. 3, pp. 297-318

  2. Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

    Journal of Physical Chemistry C, Vol. 122, Núm. 22, pp. 12002-12014

2017

  1. Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study

    Journal of Photochemistry and Photobiology B: Biology, Vol. 172, pp. 77-87

2016

  1. A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals

    Computational and Theoretical Chemistry, Vol. 1077, pp. 113-118

  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

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. Molecular dynamics analysis of the interaction between the human BCL6 BTB domain and its SMRT, NcoR and BCOR corepressors: The quest for a consensus dynamic pharmacophore

    Journal of Molecular Graphics and Modelling, Vol. 50, pp. 142-151

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

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

  3. 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. Kinetic and mechanistic study of the atmospheric reaction of MBO331 with Cl atoms

    Molecular Physics, Vol. 110, Núm. 23, pp. 2941-2950

  3. 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. 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