Browsing Química by Author "Alemán, Carlos"
Now showing items 1-8 of 8
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Distribution of Dopant Ions Around Poly(3,4-ethylenedioxythiophene) Chains: A Theoretical Study
Casanovas Salas, Jordi; Zanuy, David; Alemán, Carlos (Royal Society of Chemistry, 2017)The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with ... -
Heterochirality Restricts the Self-Assembly of Phenylalanine Dipeptides Capped with Highly Aromatic Groups
Gil, Ana M.; Casanovas Salas, Jordi; Mayans, Enric; Jiménez, Ana I.; Puiggalí, Jordi; Alemán, Carlos (American Chemical Society, 2020)The influence of stereochemistry on the self-assembly of phenylalanine (Phe) dipeptides bearing aromatic fluorenyl groups at both the N- and C-termini (Fmoc, OFm) has been investigated. For this purpose, Fmoc–d-Phe–l-Phe–OFm ... -
Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites
Mayans, Enric; Ballano, Gema; Casanovas Salas, Jordi; Valle, Luis J. del; Pérez-Madrigal, Maria M.; Estrany, Francesc; Jiménez, Ana I.; Puiggalí, Jordi; Cativiela, Carlos; Alemán, Carlos (Royal Society of Chemistry, 2016)Homopeptides with 2, 3 and 4 phenylalanine (Phe) residues and capped with fluorenylmethoxycarbonyl and fluorenylmethyl esters at the N-terminus and C-terminus, respectively, have been synthesized to examine their self-assembly ... -
Modeling biominerals formed by apatites and DNA
Revilla López, Guillermo; Casanovas Salas, Jordi; Bertran, Oscar; Turon, Pau; Puiggalí, Jordi; Alemán, Carlos (Springer, 2013)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 and ... -
Plasma-Functionalized Isotactic Polypropylene Assembledwith Conducting Polymers for Bacterial Quantification byNADH Sensing
Molina, Brenda G.; del Valle, Luis J.; Casanovas Salas, Jordi; Lanzalaco, Sonia; Pérez-Madrigal, Maria M.; Turon, Pau; Armelin, Elaine; Alemán, Carlos (Wiley-VCH Verlag, 2021)Rapid detection of bacterial presence on implantable medical devices isessential to prevent biofilm formation, which consists of densely packedbacteria colonies able to withstand antibiotic-mediated killing. In this work, ... -
Porous Poly(3,4-ethylenedioxythiophene)-Based Electrodesfor Detecting Stress Biomarkers in Artificial Urine and Sweat
Borras, Nuria; Sánchez-Jiménez, Margarita; Casanovas Salas, Jordi; Alemán, Carlos; Pérez-Madrigal, Maria M. (Wiley, 2022)When danger is perceived, the human body responds to overcome obstacles and survive a stressful situation; however, sustained levels of stress are associated with health disorders and diminished life quality. Hence, ... -
Prototyping flexible supercapacitors produced with biohydrogel
Saborío González, Maricruz; Zukic, Sejla; Lanzalaco, Sonia; Casanovas Salas, Jordi; Puiggalí, Jordi; Estrany, Francesc; Alemán, Carlos (Elsevier, 2018)Flexible symmetric supercapacitor prototypes composed of electrodes that were prepared by polymerizing poly(hydroxymethyl-3,4-ethylenedioxythiophene) inside a poly-γ-glutamic acid (γPGA) biohydrogel matrix, previously ... -
Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers
Alemán, Carlos; Curcó Cantarell, David; Casanovas Salas, Jordi (American Physical Society, 2005)Both the intermolecular interaction energies and the geometries for M ̄ thiophene, M ̄ pyrrole, M n+ ̄ thiophene, and M n+ ̄ pyrrole ͑with M = Li, Na, K, Ca, and Mg; and M n+ = Li+ , Na+ , K+ , Ca2+, and Mg2+͒ have been ...