1. Dipòsit Digital de la Universitat de Barcelona

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Results 1-10 of 33 (Search time: 0.038 seconds).
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Issue DateTitleAuthor(s)
20-Nov-2018Aromaticity determines the relative stability of kinked vs. straight topologies in polycyclic aromatic hydrocarbonsPoater i Teixidor, Jordi; Duran, Miquel; Solà, Miquel
21-Nov-2017Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case studyJover Modrego, Jesús
2016The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of AlcoholsJover Modrego, Jesús; García-Ratés, Sara; López, Núria (López Alonso)
6-Jan-2014Remarks on the exact energy functional for fermions: an analysis using the Löwdin partitioning techniqueCaballero Puig, Marc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.
1-Dec-2016Colorimetric and fluorescence 'turn-on' recognition of fluoride by a maleonitrile-based uranyl salen-complexBartocci, Silvia; Sabaté, Ferran; Bosque Pueyo, Ramón; Keymeulen, Flore; Bartik, Kristin; Rodríguez Raurell, Laura; Dalla Cort, Antonella
1-Jul-2016Ternary assemblies comprising metal-salophen complexes and 4,4-bipyridineSabaté, Ferran; Gavara, Raquel; Giannicchi, Ilaria; Bosque Pueyo, Ramón; Dalla Cort, Antonella; Rodríguez Raurell, Laura
2019Ammonia-borane derived BN fragments trapped on bi- and trimetallic titanium(III) systemsDel Horno, Estefanía; Jover Modrego, Jesús; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
31-Jan-2018H-Mediated magnetic interactions between layers in a 2D Mn-II-dicyanamide polymer: neutron diffraction, DFT, and quantum Monte Carlo calculationsGillon, Beatrice; Hammerschmied, Albert; Gukasov, Arsen; Cousson, Alain; Cauchy, Thomas; Ruiz Sabín, Eliseo; Schlueter, John A.; Manson, Jamie L.
15-Jul-2016DFT approaches to transport calculations in magnetic single-molecule devicesMartín Rodríguez, Alejandro; Aravena Ponce, Daniel Alejandro; Ruiz Sabín, Eliseo
22-Jul-2015Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systemsCirera Fernández, Jordi; Ruiz Sabín, Eliseo

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