Now showing items 1-20 of 53

    • 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
    • Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces 

      Ricart Pla, Josep Manel; Torras Costa, Juan; Rubio, Jaime; Illas, Francesc (1997-03-10)
      Article
      Restricted access - publisher's policy
      The chemisorption of atomic nitrogen on the four-fold site Cu(100) and Ag(100) surfaces has been modeled by Cu5N, AgsN and Cu41N cluster models. For these clusters, ab initio Hartree Fock electronic wave functions have ...
    • Biohydrogel from unsaturated polyesteramide: Synthesis, properties and utilization as electrolytic medium for electrochemical supercapacitors 

      Ruano Torres, Guillem; Díaz Andrade, Angélica María; Tononi García, Jordi; Torras Costa, Juan; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (Elsevier, 2020-02-01)
      Article
      Open Access
      The utilization of hydrogels derived from biopolymers as solid electrolyte (SE) of electrochemical supercapacitors (ESCs) is a topic of increasing interest because of their promising applications in biomedicine (e.g. for ...
    • Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study 

      Torras Costa, Juan; Lacaze-Dufaure, C.; Russo, Beniamino; Ricart Pla, Josep Manel (2001-02-20)
      Article
      Restricted access - publisher's policy
      The interaction of molecular oxygen with the Cu(1 0 0) surface has been studied by using both Hartree–Fock and density functional methods in the framework of the cluster model approach. In this study, we have used the ...
    • 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’ ...
    • Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces 

      Torras Costa, Juan; Ricart Pla, Josep Manel; Vilarrubias, Pere; Fraxedas, J. (1997-02-02)
      Article
      Restricted access - publisher's policy
      Structural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32 cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one ...
    • Conformational preferences of proline analogues with a fused benzene ring 

      Warren, Javier G.; Revilla López, Guillermo; Alemán Llansó, Carlos; Jimenez Sanz, Ana Isabel; Cativiela, Carlos; Torras Costa, Juan (2010-09-16)
      Article
      Restricted access - publisher's policy
      The intrinsic conformational preferences of indoline-2-carboxylic acid (Inc) and its R-methylated derivative (RMeInc) have been investigated using quantum mechanical calculations. Specifically, the behavior of ...
    • Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces 

      Torras Costa, Juan; Toscano, M; Ricart Pla, Josep Manel; Russo, Beniamino (1997-05-23)
      Article
      Restricted access - publisher's policy
      Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) ...
    • Doped photo-crosslinked polyesteramide hydrogels as solid electrolytes for supercapacitors 

      Ruano Torres, Guillem; Tononi García, Jordi; Curcó Cantarell, David; Puiggalí Bellalta, Jordi; Torras Costa, Juan; Alemán Llansó, Carlos (2020-09-14)
      Article
      Open Access
      High-performance hydrogels play a crucial role as solid electrolytes for flexible electrochemical supercapacitors (ESCs). More specifically, all solid-state ESCs based on renewable, biodegradable and/or biocompatible ...
    • Effects of ring contraction on the conformational preferences of a-substituted proline analogs 

      Revilla López, Guillermo; Warren, Javier G.; Torras Costa, Juan; Jiménez, Ana I.; Cativiela, Carlos; Alemán Llansó, Carlos (2012-03-01)
      Article
      Restricted access - publisher's policy
      The structural consequences derived from the incorporation of either a methyl or a phenyl group at the a carbon of proline were recently investigated by quantum mechanical calculations (J Org Chem 2008, 73, 3418). In ...
    • Electrical and chapacitive response of hydrogel solid-like electrolytes for supercapacitors 

      Ruano Torres, Guillem; Iribarren Laco, José Ignacio; Pérez Madrigal, Maria del Mar; Torras Costa, Juan; Alemán Llansó, Carlos (Multidisciplinary Digital Publishing Institute (MDPI), 2021-04-19)
      Article
      Open Access
      Flexible hydrogels are attracting significant interest as solid-like electrolytes for energy storage devices, especially for supercapacitors, because of their lightweight and anti-deformation features. Here, we present a ...
    • Electroactive interpenetrated biohydrogels as hybrid materials based on conducting polymers 

      Molina García, Brenda Guadalupe; Fabregat Jové, Georgina; Estrany Coda, Francesc; Alemán Llansó, Carlos; Torras Costa, Juan (Wiley, 2020-01-01)
      Article
      Open Access
      Different levels of interpenetration of poly(hydroxymethyl-3,-4-ethylenedioxythiophene) (PHMeDOT) inside a poly-¿-glutamic acid (¿PGA)biohydrogel matrix, previously loaded with microparticles of poly(3,4-ethylene-dioxythiophene) ...
    • Examining the compatibility of collagen and a polythiophene derivative for the preparation of bioactive platforms 

      Soto Delgado, Jorge; Torras Costa, Juan; Valle Mendoza, Luis Javier del; Estrany Coda, Francesc; Alemán Llansó, Carlos (2015-01-09)
      Article
      Open Access
      Fundamental characteristics of bioactive platforms based on biocomposites of poly(3,4-ethylenedioxythiophene) (PEDOT) and collagen, named P(EDOT:CLG), have been examined using an experimental–computational approach. The ...
    • Expanding the limits of amide-triazole isosteric substitution in bisamide-based physical gels 

      Tautz, Markus; Torras Costa, Juan; Grijalvo Torrijo, Santiago; Eritja Casadellà, Ramon; Saldías, César; Alemán Llansó, Carlos; Díaz Díaz, David (Royal Society of Chemistry (RSC), 2019-01-01)
      Article
      Open Access
      Gelation of organic solvents using N,N0-((1S,2S)-cyclohexane-1,2-diyl)didodecanamide (C12–Cyc) is driven by its self-assembly via antiparallel hydrogen bonds and van der Waals intermolecular interactions. In this work we ...
    • 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 ...
    • Free-standing, flexible nanofeatured polymeric films prepared by spin-coating and anodic polymerization as electrodes for supercapacitors 

      Ruano Torres, Guillem; Molina García, Brenda Guadalupe; Torras Costa, Juan; Alemán Llansó, Carlos (2021-07-02)
      Article
      Open Access
      Flexible and self-standing multilayered films made of nanoperforated poly(lactic acid) (PLA) layers separated by anodically polymerized poly(3,4-ethylenedioxythiophene) (PEDOT) conducting layers have been prepared and used ...
    • Hydrogels for flexible and compressible free standing cellulose supercapacitors 

      Saborío González, Maricruz; Svelic, Petra; Casanovas Salas, Jordi; Ruano Torres, Guillem; Pérez Madrigal, María del Mar; Franco García, María Lourdes; Torras Costa, Juan; Estrany Coda, Francesc; Alemán Llansó, Carlos (Elsevier, 2019-09-01)
      Article
      Open Access
      Cellulose-based supercapacitors display important advantages in comparison with devices fabricated with other materials, regarding environmental friendliness, flexibility, cost and versatility. Recent progress in the field ...
    • IgG1-b12-HIV-gp120 interface in solution: a computational study 

      Martí Ballesté, Dídac; Alemán Llansó, Carlos; Ainsley, Jon; Ahumada Heredero, Óscar; Torras Costa, Juan (2021-12-31)
      Article
      Restricted access - publisher's policy
      The use of broadly neutralizing antibodies against human immunodeficiency virus type 1 (HIV-1) has been shown to be a promising therapeutic modality in the prevention of HIV infection. Understanding the b12–gp120 binding ...
    • In silico antibody engineering for SARS-CoV-2 detection 

      Martí Ballesté, Dídac; Martin Martinez, Eduard; Torras Costa, Juan; Bertran Cànovas, Òscar; Turón Dols, Pau; Alemán Llansó, Carlos (Elsevier, 2021-01-01)
      Article
      Open Access
      Engineered immunoglobulin-G molecules (IgGs) are of wide interest for the development of detection elements in protein-based biosensors with clinical applications. The strategy usually employed for the de novo design of ...
    • 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 ...