• Application of molecular simulation techniques to the design of nanosystems 

    Rodríguez Ropero, Francisco (Universitat Politècnica de Catalunya, 2009-12-14)
    Tesi
    Accés obert
    Nanotechnology is a multidisciplinary branch of science and technology that involves a widerange of different fields such as chemistry, materials science, physics or chemical engineeringwhose goal is the production of new ...
  • Electronic characterization of all-thiophene conducting dendrimers: molecules and assemblies 

    Rodríguez Ropero, Francisco; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-01)
    Article
    Accés restringit per política de l'editorial
    The molecular and electronic structure of all-thiophene dendrimers in both the neutral and oxidized states have been investigated performing quantum mechanical calculations on systems of up to 30 rings. Results evidenced ...
  • 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)
    Article
    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. ...
  • Properties of oligothiophene dendrimers as a function of molecular architecture and generation number 

    Córdova Mateo, Esther; Rodríguez Ropero, Francisco; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2012-04-10)
    Article
    Accés restringit per política de l'editorial
    Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers ...