Now showing items 1-4 of 4

  • Electronic properties of poly(thiophene-3-methyl acetate) 

    Gomes, Alex; Casanovas, Jordi; Bertran Cànovas, Òscar; Campos, Joao Sinezio de C.; Armelín Diggroc, Elaine Aparecida; Alemán Llansó, Carlos (2011-11-04)
    Article
    Open Access
    The electronic structure of poly(thiophene-3- methyl acetate) has been investigated using UV–vis absorption spectroscopy and quantum mechanical calculations. Experimental measures in chloroform solution indicate that the ...
  • Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy 

    Macovez, Roberto; López, Núria; Mariano, Marina; Maymó Camós, Marc; Martorell Pena, Jordi (2012-11-30)
    Article
    Restricted access - publisher's policy
    Identifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet ...
  • Scaling Dalton: a molecular electronic structure program 

    Aguilar, Xavier; Schliepake, Michael; Vahtras, Olav; Giménez Lucas, Judit; Laure, Erwin (Institute of Electrical and Electronics Engineers (IEEE), 2011)
    Conference report
    Restricted access - publisher's policy
    Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is ...
  • Structural and electronic properties of poly(thiaheterohelicene)s 

    Torras Costa, Juan; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2009-10-26)
    Article
    Restricted access - publisher's policy
    Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found ...