Ara es mostren els items 38-57 de 64

    • On the modeling of aggregates of an optically active regioregular polythiophene 

      Torras Costa, Juan; Sanchez Navas, Cristina; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2012-02-14)
      Article
      Accés obert
      The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing ...
    • Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s 

      Preat, Julien; Rodríguez Ropero, Francisco; Torras Costa, Juan; Bertran Cànovas, Òscar; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-06)
      Article
      Accés restringit per política de l'editorial
      Three different strategies have been followed to develop the torsional force-field parameters of the interring dihedral angles for calix[4]arene-substituted poly(thiophene)s, a family of highly sensitive ion receptors. ...
    • PLA-PEG-Cholesterol biomimetic membrane for electrochemical sensing of antioxidants 

      Madhani Mohammed Sadhakathullah, Ahammed Hussain; Paulo Mirasol, Sofia; Molina García, Brenda Guadalupe; Torras Costa, Juan; Armelín Diggroc, Elaine Aparecida (2024-02)
      Article
      Accés obert
      Polymeric membranes exhibit unique and modulate transport properties when they are properly functionalised, which make them ideal for ions transport, molecules separation and molecules interactions. The present work proposes ...
    • Poly(2-thiophene-3-yl-malonic acid), a Polythiophene with Two Carboxylic Acids Per Repeating Unit 

      Bertran Cànovas, Òscar; Armelín Diggroc, Elaine Aparecida; Estrany Coda, Francesc; Gomes, Alex; Torras Costa, Juan; Alemán Llansó, Carlos (2010-04-22)
      Article
      Accés restringit per política de l'editorial
      A new substituted polythiophene derivative bearing malonic acid, poly(2-thiophen-3-yl-malonic acid), has been prepared and characterized using a strategy that combines both experimental and theoretical methodologies. The ...
    • Poly(aspartic acid) biohydrogel as the base of a new hybrid conducting material 

      Fontana Escartín, Adrián; Ruano Torres, Guillem; Silva, Fiorella M.; Estrany Coda, Francesc; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos; Torras Costa, Juan (2021-12-06)
      Article
      Accés obert
      In the present study, a composite made of conducting polymer, poly(3,4-ethylenedioxythiophene) (PEDOT), and a biodegradable hydrogel of poly(aspartic acid) (PASP) were electrochemically interpenetrated with poly(hydroxym ...
    • Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron 

      Canales Gabriel, Manel; Torras Costa, Juan; Fabregat Jové, Georgina; Meneguzzi, Alvaro; Alemán Llansó, Carlos (2014-09-19)
      Article
      Accés restringit per política de l'editorial
      The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular ...
    • Polythiophene-g-poly(ethylene glycol) graft copolymers for electroactive scaffolds 

      Bendrea, Anca Dana; Fabregat Jové, Georgina; Torras Costa, Juan; Maione, Silvana; Cianga, Ioan; Valle Mendoza, Luis Javier del; Cianga, Luminita; Alemán Llansó, Carlos (Royal Society of Chemistry, 2013)
      Article
      Accés obert
      The properties, microscopic organization and behavior as the cellular matrix of an all-conjugated polythiophene backbone (PTh) and well-de fi ned poly(ethylene glycol) (PEG) grafted chains have been investigated using ...
    • PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems 

      Torras Costa, Juan; Roberts, Benjamin P.; Seabra, Gustavo M.; Trickey, Samuel B. (2015-07-04)
      Article
      Accés obert
      PUPIL (Program for User Package Interfacing and Linking) implements a distinctive multi-scale approach to hybrid quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations. Originally developed to ...
    • Química orgànica : temari i problemes 

      Armelín Diggroc, Elaine Aparecida; Iribarren Laco, José Ignacio; Torras Costa, Juan; Zanuy Gomara, David (Universitat Politècnica de Catalunya, 2018)
      Problema, exercici
      Accés obert
    • Recent advances in poly(N-isopropylacrylamide) hydrogels and derivatives as promising materials for biomedical and engineering emerging applications 

      Lanzalaco, Sonia; Mingot Béjar, Julia; Torras Costa, Juan; Alemán Llansó, Carlos; Armelín Diggroc, Elaine Aparecida (2023-02-23)
      Article
      Accés obert
      Temperature-sensitive (thermosensitive) hydrogels, which are part of the family of stimulus-sensitive hydrogels, consist of water-filled polymer networks that display a temperature-dependent degree of swelling. Thermosensitive ...
    • Recent progress in biomedical sensors based on conducting polymer hydrogels 

      Gamboa Rivera, Jillian Tricia; Paulo Mirasol, Sofia; Estrany Coda, Francesc; Torras Costa, Juan (American Chemical Society, 2023-04-28)
      Article
      Accés obert
      Biosensors are increasingly taking a more active role in health science. The current needs for the constant monitoring of biomedical signals, as well as the growing spending on public health, make it necessary to search ...
    • Recent progress on biodegradable tissue engineering scaffolds prepared by thermally-induced phase separation (TIPS) 

      Zeinali, Reza; Valle Mendoza, Luis Javier del; Torras Costa, Juan; Puiggalí Bellalta, Jordi (2021-03-28)
      Article
      Accés obert
      Porous biodegradable scaffolds provide a physical substrate for cells allowing them to attach, proliferate and guide the formation of new tissues. A variety of techniques have been developed to fabricate tissue engineering ...
    • 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
      Accés restringit per acord de confidencialitat
      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 ...
    • Self-assembly of diphenylalanine with preclick components as capping groups 

      Gemma, Andrea; Mayans Tayadella, Enric; Ballano Ballano, María Gema; Torras Costa, Juan; Díaz Andrade, Angélica María; Jimenez Sanz, Ana Isabel; Puiggalí Bellalta, Jordi; Cativiela Marín, Carlos A.; Alemán Llansó, Carlos (2017-01-01)
      Article
      Accés obert
      Alkyne and azide, which are commonly used in the cycloaddition reaction recognized as “click chemistry”, have been used as capping groups of two engineered diphenylalanine (FF) derivatives due to their ability to form weak ...
    • Self-assembly of lipopeptides containing short peptide fragments derived from the gastrointestinal hormone PYY3-36: from micelles to amyloid fibrils 

      Hutchinson, Jessica A.; Hamley, I. W.; Torras Costa, Juan; Alemán Llansó, Carlos; Seitsonen, Jani; Ruokolainen, Janne (American Chemical Society (ACS), 2019-01-04)
      Article
      Accés obert
      We investigate the impact of lipidation on the self-assembly of two peptide fragments from the gastrointestinal peptide hormone PYY3–36. The lipopeptides C16IKPEAP and C16IKPEAPGE contain the first 6 and 8 amino acid ...
    • Software integration in multi-scale simulations: the PUPIL system 

      Torras Costa, Juan; Deumens, Erik; Trickey, Samuel (2006-07-25)
      Article
      Accés restringit per política de l'editorial
      The state of the art for computational tools in both computational chemistry and computational materials physics includes many algorithms and functionalities which are implemented again and again. Several projects aim to ...
    • Solvent effects on the properties of hyperbranched polythiophenes 

      Torras Costa, Juan; Zanuy Gomara, David; Aradilla, David; Alemán Llansó, Carlos (2016-08-11)
      Article
      Accés obert
      The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics ...
    • Structural and electronic properties of poly(thiaheterohelicene)s 

      Torras Costa, Juan; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2009-10-26)
      Article
      Accés restringit per política de l'editorial
      Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found ...
    • Structural and Electronic Properties of Poly[N-(2-cyanoalkyl)pyrrole]s Bearing Small Alkyl Groups 

      Aradilla Zapata, David; Torras Costa, Juan; Alemán Llansó, Carlos (2011-03-31)
      Article
      Accés restringit per política de l'editorial
      The electronic and structural properties of poly[N-(2-cyanoalkyl) pyrrole]s bearing short alkyl groups have been investigated using different methodologies. Specifically, the electronic properties of poly[N-(2- cyanoeth ...
    • Study on the control of porosity in films of polythiophene derivatives 

      Ruano Torres, Guillem; Alemán Llansó, Carlos; Torras Costa, Juan (Elsevier, 2019-11-07)
      Article
      Accés obert
      Conducting polymers typically exhibit different oxidation states, which are easily interchangeable among them by means of the application of an electrical potential. In this work, we present a theoretical and experimental ...