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Results 1-10 of 38 (Search time: 0.081 seconds).
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Issue DateTitleAuthor(s)
4-Aug-2016Exploring the validity of the Glidewell-Lloyd extension of Clar's pi-sextet rule: assessment from polycyclic conjugated hydrocarbonsEl Bakouri, Ouissam; Poater i Teixidor, Jordi; Feixas, Ferran; Solà, Miquel
18-Jan-2018Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle MorphologyViñes Solana, Francesc; Konstantatos, Gerasimos; Illas i Riera, Francesc
Jun-2017Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative casePueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
3-Apr-2017The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beams techniques and ab initio methodsLópez, E.; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Aguilar Navarro, Antonio
1-Aug-2017An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysisBofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang
31-Aug-2016Planar vs. three-dimensional X-6(2-), X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approachEl Bakouri, Ouissam; Solà, Miquel; Poater i Teixidor, Jordi
1-Oct-2017Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP KinaseGomez Gutierrez, Patricia; Rubio Martínez, Jaime; Perez, Juan J.
13-Jun-2013Nanofilm versus Bulk Polymorphism in Wurtzite MaterialsDemiroglu, Ilker; Bromley, Stefan Thomas
30-Apr-2010Apparent Scarcity of Low-Density Polymorphs of Inorganic SolidsZwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas
21-Jul-2010Prospective role of multicenter bonding for efficient and selective hydrogen transportStradi, Daniele; Illas i Riera, Francesc; Bromley, Stefan Thomas