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 4 of 4
Issue DateTitleAuthor(s)
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
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
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
7-Feb-2017Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nmVega, M.; Alemany i Cahner, Pere; Martin, I. R.; Llanos, J.
Collection's Items (Sorted by Submit Date in Descending order): 1 to 4 of 4