Browsing by Author "Torras Costa, Juan"
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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 policyThe 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 AccessThe 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 ... -
Building a torsional potential between thiophene rings to illustrate the basics of molecular modeling
Torras Costa, Juan (American Chemical Society, 2023-11-10)
Article
Open AccessModeling an inter-ring torsional profile of a simple 2,2'- bithiophene molecule has been used to illustrate the main concepts associated with basic molecular modeling within an introductory course in a master’s degree on ... -
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 policyThe 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 policyThe 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 policyStructural 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 ... -
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach
Bertran Cànovas, Òscar; Martí Ballesté, Dídac; Torras Costa, Juan; Turon, Pau; Alemán Llansó, Carlos (Springer Nature, 2022-01-01)
Article
Open AccessOxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for ... -
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 policyThe 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 policyDensity 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 AccessHigh-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 policyThe 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 AccessFlexible 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 AccessDifferent 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 AccessFundamental 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 AccessGelation 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 AccessAtomistic 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 ... -
Flexible electrode based on nitrogen carbon quantum dots for dopamine detection
Paulo Mirasol, Sofia; Izquierdo, Claudia; Alemán Llansó, Carlos; Armelín Diggroc, Elaine Aparecida; Torras Costa, Juan (2023-07-30)
Article
Restricted access - publisher's policyThe simple fabrication of a flexible electrochemical sensor from nitrogen carbon quantum dots (NCQDs) on a modified ITO surface for dopamine detection is presented. NCQD dispersion was used to modify an ITO-coated PET ... -
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 AccessFlexible 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 AccessCellulose-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 ...