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 152
Issue DateTitleAuthor(s)
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, N. (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
2011Dimer-covering resonating-valence-bond treatment of single-walled zigzag carbon nanotubesGarcía Bach, Ma. de los Ángeles
14-Sep-2022The template effect of a SiF62- guest drives the formation of a heteroleptic Fe(II) coordination helicateCapó, Nuria; Barrios Moreno, Leoní Alejandra; Cardona, Joan; Ribas Ariño, Jordi; Teat, Simon J.; Roubeau, Olivier; Aromí Bedmar, Guillem
13-Apr-2023Autochthonous peruvian natural plants as potential SARS-CoV-2 Mpro main protease inhibitorsPeralta Moreno, María Nuria; Anton-Muñoz, Vanessa; Ortega-Alarcon, David; Jimenez-Alesanco, Ana; Vega, Sonia; Abian, Olga; Velazquez-Campoy, Adrian; Thomson, Timothy M.; Granadino-Roldán, José Manuel; Machicado, Claudia; Rubio Martinez, Jaime
14-Feb-2023Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXeneGarcía-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
6-Mar-2023States of Pt/CeO2 catalysts for CO oxidation below room temperature.Slavinskaya, Elena M.; Stadnichenko, Andrey I.; Quinlivan Domínguez, Jon E.; Stonkus, Olga A.; Vorokhta, M.; míd, Břetislav; Castro-Latorre, Pablo; Bruix, Albert; Neyman, Konstantin M.; Boronin, Andrei I.
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 152