Now showing items 1-10 of 10

  • A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids 

    Casanovas, Jordi; Canales Gabriel, Manel; Ferreira, Carlos; Alemán Llansó, Carlos (2009)
    Article
    Restricted access - publisher's policy
    The interaction of polyaniline with alkylsulfonate dopants have been investigated at the atomic level using quantum mechanical methods. Calculations have been performed on complexes formed by dopant molecules with an alkyl ...
  • Conformational Preferences of 1-Amino-2-phenylcyclohexanecarboxylic Acid, a Phenylalanine Cyclohexane Analogue 

    Alemán Llansó, Carlos; Jimenez, Ana I; Cativiela, Carlos; Nussinov, Ruth; Casanovas, Jordi (2009-10)
    Article
    Restricted access - publisher's policy
    The intrinsic conformational preferences of the restricted phenylalanine analogue generated by including the R and β carbon atoms into a cyclohexane ring (1-amino-2-phenylcyclohexanecarboxylic acid, c6Phe) have been ...
  • 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 ...
  • Examining the planarity of poly(3,4-ethylenedioxythiophene): consideration of self-rigidification, electronic, and geometric effects 

    Poater, Jordi; Casanovas, Jordi; Solà, Miquel; Alemán Llansó, Carlos (2010-01)
    Article
    Restricted access - publisher's policy
    The intramolecular interactions responsible for the planarity observed in poly(3,4-ethylenedioxythiophene) and small 3,4-ethylenedioxythiophene-containing oligomers have been investigated using quantum mechanical methods. ...
  • Modeling biominerals formed by apatites and DNA 

    Revilla López, Guillermo; Casanovas, Jordi; Bertran Cànovas, Òscar; Turon, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2013-04-08)
    Article
    Open Access
    Different aspects of biominerals formed by apatite and DNA have been investigated using computer modeling tools. Firstly, the structure and stability of biominerals in which DNA molecules are embedded into hydroxyapatite ...
  • NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids 

    Alemán Llansó, Carlos; Grodzinski, Piotr; Nussinov, Ruth; Revilla López, Guillermo; Torras Costa, Juan; Curcó, David; Casanovas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos (2010-05-10)
    Article
    Open Access
    Peptides and proteins find an ever-increasing number of applications in the biomedical and materials engineering fields. The use of non-proteinogenic amino acids endowed with diverse physicochemical and structural ...
  • Properties of poly(3-halidethiophene)s 

    Casanovas, Jordi; Aradilla Zapata, David; Poater, Jordi; Solà, Miquel; Estrany Coda, Francesc; Alemán Llansó, Carlos (2012-07-28)
    Article
    Restricted access - publisher's policy
    The influence of the halogen atom on the intrinsic properties of poly(3-halidethiophene)s has been investigated using experimental and theoretical methodologies. Specifically, the electrochemical, electrical, electronic ...
  • Reviewing Extrapolation Procedures of the Electronic Properties on the p-Conjugated Polymer Limit 

    Torras Costa, Juan; Casanovas, Jordi; Alemán Llansó, Carlos (2012-06-19)
    Article
    Restricted access - confidentiality agreement
    In this article, the extrapolation procedures of π−π* electronic transition energy on π-conjugated oligomers are reexamined. Different models, including the simplest coupled oscillator, the free electron, the Hückel ...
  • Transport of Metallic Ions through Polyaniline-containing composite membranes 

    Ferreira, Carlos; Casanovas, Jordi; Rodrigues, Marco A. S.; Muller, Francielli; Armelín Diggroc, Elaine Aparecida; Alemán Llansó, Carlos (2010-09-30)
    Article
    Open Access
    The extraction of Na+, Ni2+, and Cr3+ using six different membranes made of polyaniline composited with high-impact polystyrene, which differ in the doping agent and/or the preparation method, has been investigated. The ...
  • Water absorbed by polyaniline emeraldine tends to organize, forming nanodrops 

    Casanovas, Jordi; Canales Gabriel, Manel; Fabregat Jové, Georgina; Meneguzzi, Álvaro; Alemán Llansó, Carlos (2012)
    Article
    Restricted access - publisher's policy
    Interactions, in terms of both binding energies and microscopic organization, of water molecules absorbed by hydrophilic polyaniline emeraldine base have been investigated using quantum mechanical calculations, molecular ...