Now showing items 1-20 of 37

    • 2nd International Conference on Peptide Materials for Biomedicine and Nanotechnology : PepMat 2016, Barcelona, 14-16 March 2016 : book of abstracts 

      Alemán Llansó, Carlos; Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Mas Moruno, Carlos; Mayans Tayadella, Enric; Pérez Madrigal, Maria del Mar; Puiggalí Jou, Anna; Torras Costa, Juan; Triguero Enguídanos, Jordi; Zanuy Gomara, David (2016)
      Conference report
      Open Access
    • An experimental-computer modeling study of inorganic phosphates surface adsorption on hydroxyapatite particles 

      Rivas Cañas, Manuel; Casanovas Salas, Jordi; Valle Mendoza, Luis Javier del; Bertran Cànovas, Òscar; Revilla López, Guillermo; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (Royal Society of Chemistry, 2015-01-01)
      Article
      Open Access
      The adsorption of orthophosphate, pyrophosphate, triphosphate and a trisphosphonate onto hydroxyapatite has been examined using experiments and quantum mechanical calculations. Adsorption studies with FTIR and X-ray ...
    • Aromatic ionene topology and counterion-tuned gelation of acidic aqueous solutions 

      Bachl, Jürgen; Bertran Cànovas, Òscar; Mayr, Judith; Alemán Llansó, Carlos; Díaz Díaz, David (2017-04-28)
      Article
      Open Access
      Unusual gelation of acidic solutions was achieved using polycations bearing quaternary ammonium moieties. These ionene polymers are based on a disubstituted phenylene dibenzamide core, which allows the construction of ...
    • Atomistic organization and characterization of tube-like assemblies comprising peptide-polymer conjugates: computer simulation studies 

      Bertran Cànovas, Òscar; Curcó Cantarell, David; Zanuy Gomara, David; Alemán Llansó, Carlos (2013)
      Article
      Open Access
      The structure and stability of the nanotube obtained by assembling peptide-polymer conjugates consisting of two poly(n-butyl acrylate) blocks coupled to the cyclic (D-alt-L)-octapeptide cyc[(L-Gln-D-Ala-L-Lys-D-Ala)(2)], ...
    • Avances tecnológicos en la detección de neurotransmisores 

      Bertran Cànovas, Òscar; Fabregat Jové, Georgina; Córdova Mateo, Esther; Armelín Diggroc, Elaine Aparecida; Alemán Llansó, Carlos (2011-06-01)
      Article
      Restricted access - publisher's policy
      La combinación de los resultados que proporcionan los experimentos realizados en el laboratorio y el ordenador es una de las claves para conseguir avances científicos importantes en la investigación de la química aplicada ...
    • Cationic ionene as an n-dopant agent of poly(3,4-ethylenedioxythiophene) 

      Saborío González, Maricruz; Bertran Cànovas, Òscar; Lanzalaco, Sonia; Häring, Marleen; Díaz Díaz, David; Estrany Coda, Francesc; Alemán Llansó, Carlos (Royal Society of Chemistry (RSC), 2018-03-12)
      Article
      Open Access
      We report the reduction of poly(3,4-ethylenedioxythiophene) (PEDOT) films with a cationic 1,4-diazabicyclo[2.2.2]octane-based ionene bearing N,N0-(meta-phenylene)dibenzamide linkages (mPI). Our main goal is to obtain n-doped ...
    • Characterization and properties of a polythiophene with a malonic acid dimethyl ester side group 

      Armelín Diggroc, Elaine Aparecida; Bertran Cànovas, Òscar; Estrany Coda, Francesc; Salvatella, Roser; Alemán Llansó, Carlos (2009-05-27)
      Article
      Restricted access - publisher's policy
      A new polythiophene derivative bearing a malonic acid dimethyl ester substituent attached to the 3-position of the repeat unit has been prepared by chemical oxidative-coupling polymerization. The chemical structure of ...
    • Close contacts at the interface: Experimental-computational synergies for solving complexity problems 

      Torras Costa, Juan; Zanuy Gomara, David; Bertran Cànovas, Òscar; Alemán Llansó, Carlos; Puiggalí Bellalta, Jordi; Revilla López, Guillermo (de Gruyter, 2018-02-15)
      Part of book or chapter of book
      Restricted access - publisher's policy
      The study of material science has been long devoted to the disentanglement of bulk structures which mainly entails finding the inner structure of materials. That structure is accountable for a major portion of materials’ ...
    • Computer simulation of fifth generation dendronized polymers: impact of charge on internal organization 

      Bertran Cànovas, Òscar; Zhang, Baozhong; Schlüter, A. Dieter; Kröger, Martin; Alemán Llansó, Carlos (2013-05-16)
      Article
      Restricted access - publisher's policy
      The internal organization of a fifth-generation dendronized polymer (PG5) has been investigated by atomistic molecular dynamics simulations in a vacuum. This study reveals an exceptional behavior of PG5 within the ...
    • Dissolving hydroxyolite: a DNA molecule into its hydroxyapatite mold 

      Bertran Cànovas, Òscar; Revilla López, Guillermo; Casanovas Salas, Jordi; Valle Mendoza, Luis Javier del; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2016-04-01)
      Article
      Open Access
      In spite of the clinical importance of hydroxyapatite (HAp), the mechanism that controls its dissolution in acidic environments remains unclear. Knowledge of such a process is highly desirable to provide better understanding ...
    • DNA adsorbed on hydroxyapatite surfaces 

      Valle Mendoza, Luis Javier del; Bertran Cànovas, Òscar; Chaves Barboza, Gustavo Adolfo; Revilla López, Guillermo; Rivas Cañas, Manuel; Casanovas Muñoz, Jordi; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Casas, Maria Teresa (Royal Society of Chemistry, 2014-01-01)
      Article
      Open Access
      Hydroxyapatite (HAp) particles with very different surface charges and compositions (i.e. different Ca/P and CO32-/PO43- ratios) have been obtained by varying the experimental conditions used during the chemical precipitation ...
    • Effects of hydroxyapatite (0001) Ca2+/Mg2+ substitution on adsorbed D-ribose ring puckering 

      Revilla López, Guillermo; Bertran Cànovas, Òscar; Casanovas Salas, Jordi; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2016-07-13)
      Article
      Open Access
      Advanced Molecular Dynamics (MD) simulation protocols have been used to assess the ring puckering of cyclic D-ribose when the sugar is adsorbed on the most stable (0001) facet of calcium hydroxyapatite (HAp). In addition, ...
    • 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 ...
    • FF: Examen FQ: primavera 2019 

      Soler Ruiz, Juan; Bertran Cànovas, Òscar (Universitat Politècnica de Catalunya, 2019-06-10)
      Exam
      Restricted access to the UPC academic community
    • FF: Examen MQ: primavera 2019 

      Bertran Cànovas, Òscar; Soler Ruiz, Juan (Universitat Politècnica de Catalunya, 2019-04-01)
      Exam
      Restricted access to the UPC academic community
    • Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes 

      Bertran Cànovas, Òscar; Curcó, David; Torras Costa, Juan; Ferreira, Carlos A.; Alemán Llansó, Carlos (American Chemical Society (ACS), 2010-12-06)
      Article
      Open Access
      Atomistic simulations have been carried to investigate electric field induced transport of hydronium ions in a sulfonated poly(styrene-co-divinylbenzene) membrane. In order to provide a good description of this cross-linked ...
    • Final 2019 

      Álvarez Lacalle, Enrique; Bertran Cànovas, Òscar; Gomis Bresco, Jordi (Universitat Politècnica de Catalunya, 2019-01-07)
      Exam
      Restricted access to the UPC academic community
    • Hydroxyapatite with permanent electrical polarization: preparation, characterization, and response against inorganic adsorbates 

      Rivas Moreno, Manuel; Valle Mendoza, Luis Javier del; Armelín Diggroc, Elaine Aparecida; Bertran Cànovas, Òscar; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2018-04-16)
      Article
      Open Access
      Permanently polarized hydroxyapatite (HAp) particles have been prepared by applying a constant DC of 500 V at 1000¿°C for 1 h to the sintered mineral. This process causes important chemical changes, as the formation of OH- ...
    • Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system 

      Bertran Cànovas, Òscar; Trickey, Samuel; Torras Costa, Juan (2010-11-15)
      Article
      Open Access
      The PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The ...
    • Internal organization of macromonomers and dendronized polymers based on thiophene dendrons 

      Cordova Mateo, Esther; Bertran Cànovas, Òscar; Alemán Llansó, Carlos; Schlüter, A. Dieter; Kroeger, Matin (2015-01-01)
      Article
      Open Access
      The internal organization of macromonomers (MGs) consisting of all-thiophene dendrons of generation g = 2 and 3 attached to a phenyl core, as well as of the dendronized polymers resulting from polymerization of these ...