Ara es mostren els items 1-20 de 32

  • 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)
    Text en actes de congrés
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  • 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; Turon Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (Royal Society of Chemistry, 2015-01-01)
    Article
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    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)
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    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
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    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
    Accés restringit per política de l'editorial
    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
    Accés restringit per política de l'editorial
    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
    Accés restringit per política de l'editorial
    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)
    Capítol de llibre
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    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
    Accés restringit per política de l'editorial
    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
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    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; Turon Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Casas, Maria Teresa (Royal Society of Chemistry, 2014-01-01)
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    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)
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    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)
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    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 ...
  • 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)
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    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 ...
  • 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
    Accés restringit per política de l'editorial
    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)
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    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)
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    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 ...
  • Isomeric cationic ionenes as n-dopant agents of poly(3,4-ethylenedioxythiophene) for in situ gelation 

    Saborío González, Maricruz; Bertran Cànovas, Òscar; Lanzalaco, Sonia; Häring, Marleen; Franco García, María Lourdes; Puiggalí Bellalta, Jordi; Díaz Díaz, David; Estrany Coda, Francesc; Alemán Llansó, Carlos (2018-01-01)
    Article
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    Three isomeric ionene polymers containing 1,4-diazabicyclo[2.2.2]octane (DABCO) and N,N’-(x-phenylene)dibenzamide (x= ortho- / meta- / para-) linkages have been used as dopant agents to produce n-doped poly(3,4-ethylened ...
  • Mineralization of DNA into nanoparticles of hydroxyapatite 

    Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Revilla López, Guillermo; Chaves Barboza, Gustavo Adolfo; Cardús Andreu, Lluís; Casas Becerra, María Teresa; Casanovas Salas, Jordi; Turon, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2014-01-07)
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    Encapsulation of DNA into hydroxyapatite (HAp) has been investigated using a rational approach that involves computer simulation and experimental techniques. The temporal evolution of the radial distribution functions ...
  • 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)
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    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 ...