Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 157
Issue DateTitleAuthor(s)
24-Jan-2022Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and GlycosyltransferasesCoines, Joan; Cuxart, Irene; Teze, David; Rovira i Virgili, Carme
6-Apr-2022Enzymatic Hydrolysis of Human Milk Oligosaccharides. The Molecular Mechanism of Bifidobacterium Bifidum Lacto-N-biosidaseCuxart, Irene; Coines, Joan; Esquivias, Oriol; Faijes, Magda; Planas, Antoni; Biarnés, Xevi; Rovira i Virgili, Carme
1-Dec-2022MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal LayersGouveia, J.D.; Morales García, Ángel; Viñes Solana, Francesc; Gomes, J.R.B.; Illas i Riera, Francesc
Jan-2023Building a molecular PrussianBlueAnalogue FeII/CoIII cube around a Cs+ ion; a preferred, tight, robust, water soluble, and kinetically inert encapsulatorGallen Ortiz, Albert; Jover Modrego, Jesús; Ferrer García, Montserrat; Martínez López, Manuel, 1957-
7-Apr-2023Substrate-assisted mechanism for the degradation of n-glycans by a gut bacterial mannoside phosphorylaseAlfonso Prieto, Mercedes; Cuxart, Irene; Potocki-Véronèse, Gabrielle; André, Isabelle; Rovira i Virgili, Carme
4-Feb-2023Magnetic and electronic properties of KMn1-xMxBi (M = Cu, Mg, Zn) solid solutionsMartínez-Aguilar, E.; Hmok, H.; Betancourt, I.; Ribas Ariño, Jordi; Siqueiros Beltrones, J.M.
20-Mar-2023Fine-tuning of the spin-crossover properties of Fe(III) complexes via ligand designVidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi
18-Nov-2013Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>Vela Llausí, Sergi; Jornet Somoza, Joaquim; Turnbull, Mark M.; Feyerherm, Ralf; Novoa Vide, Juan J.; Deumal i Solé, Mercè
20-Aug-2012Tracing the sources of the different magnetic behavior in the two phases of the bistable (BDTA)2[Co(mnt)2] compoundVela Llausí, Sergi; Deumal i Solé, Mercè; Ribas Ariño, Jordi; Novoa Vide, Juan J.
29-Sep-2023Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactionsOuahrani, Tarik; Boufatah, Reda M.; Bendaoudi, Loubna; Bedrane, Zeyneb; Morales García, Ángel; Errandonea, Daniel
2015Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transitionFumanal Quintana, María; Vela Llausí, Sergi; Novoa Vide, Juan J.; Ribas Ariño, Jordi
22-Aug-2023Immunometabolic actions of trabectedin and lurbinectedin on human macrophages: relevance for their anti-tumor activityPovo-Retana, A.; Fariñas, M.; Landauro-Vera, R.; Mojena, M.; Alvarez-Lucena, C.; Fernández-Moreno, M.A.; Castrillo, C.; delaRosa-Medina, J.V.; Sánchez-García, S.; Foguet, C.; Mas i Pujadas, Francesc; Marin, S.; Cascante, M.; Boscá, L.
28-Jul-2023Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational PredictionsSaranjam, Leila; Nedyalkova, Miroslava; Fuguet i Jordà, Elisabet; Simeonov, Vasil; Mas i Pujadas, Francesc; Madurga Díez, Sergio
14-Apr-2023One-pot organocatalyzed synthesis of tricyclic indolizinesZeoly, Lucas A.; Acconcia, Lais V.; Rodrigues, Jr., Manoel T.; Santos, Hugo; Cormanich, Rodrigo A.; Paniagua, Juan Carlos; Moyano i Baldoire, Albert; Coelho, Fernando
5-Jul-2023How does thickness affect magnetic coupling in Ti-based MXenesGarcía-Romeral, Néstor; Morales García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
24-Jul-2020Tuning Single-Molecule Conductance in Metalloporphyrin-based Wires via Supramolecular InteractionsAragonès, Albert C.; Martín-Rodríguez, Alejandro; Aravena, Daniel; Puigmartí-Luis, Josep; Amabilino, David B.; Aliaga-Alcalde, Núria; González-Campo, Arántzazu; Ruiz Sabín, Eliseo; Díez Pérez, Ismael
16-Nov-2022Playing catch and release with single molecules: mechanistic insights into plasmon-controlled nanogapsDomke, Katrin F.; Aragonès, Albert C.
30-Apr-2022Electric fields as actuators in unimolecular contactsDomke, Katrin F.; Aragonès, Albert C.
14-Jun-2023Unusual Aspects of Charge Regulation in Flexible Weak PolyelectrolytesBlanco, Pablo M.; Narambuena, Claudio F.; Madurga Díez, Sergio; Mas i Pujadas, Francesc; Garcés, Josep Lluís
25-May-2023A Step forward toward selective activation/inhibition of Bak, a pro-apoptotic member of the Bcl-2 protein family: discovery of new prospective allosteric sites using molecular dynamicsVila-Julia, Guillem; Perez, Juan J.; Rubio Martínez, Jaime
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 157