• Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s 

    Preat, Julien; Rodríguez Ropero, Francisco; Torras Costa, Juan; Bertran Cànovas, Òscar; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-06)
    Accés restringit per política de l'editorial
    Three different strategies have been followed to develop the torsional force-field parameters of the interring dihedral angles for calix[4]arene-substituted poly(thiophene)s, a family of highly sensitive ion receptors. ...
  • Response of crown ether functionalized polythiophenes to alkaline ions 

    Zanuy Gomara, David; Preat, Julien; Perpete, Eric A.; Alemán Llansó, Carlos (2012-04-19)
    Accés obert
    The sensing response of 15-crown-5-ether functionalized polythiophene to Li+, Na+, and K+ has been investigated at the atomistic level using molecular dynamics simulations. The stability associated with all the identified ...