1. Dipòsit Digital de la Universitat de Barcelona

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Results 31-40 of 136 (Search time: 0.017 seconds).
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Issue DateTitleAuthor(s)
11-Feb-2011The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6Zwijnenburg, M. A.; Sousa Romero, Carmen; Illas i Riera, Francesc; Bromley, Stefan Thomas
25-Jun-2018Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theoryMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
5-Apr-2000Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)Sayós Ortega, Ramón; Valero Montero, Rosendo; Anglada Rull, Josep Maria; González Pérez, Miguel
2007A density functional study of atomic oxygen and nitrogen adsorption over α-alumina (0001)Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
25-Jun-2014Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfacesKaiser, Alexander; Viñes Solana, Francesc; Illas i Riera, Francesc; Ritter, Marcel; Hagelberg, Frank; Probst, Michael
7-Feb-2018On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional studyManadé, Montserrat; Viñes Solana, Francesc; Gil, Adrià; Illas i Riera, Francesc
3-Apr-2020Facile heterogeneously catalyzed nitrogen rixation by MXenesGouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Gomes, José R. B.; Illas i Riera, Francesc
23-Aug-2018Understanding W doping in wurtzite ZnOViñes Solana, Francesc; Iglesias-Juez, Ana; Fernandez-Garcia, Marcos; Illas i Riera, Francesc
15-Jan-2018Combining theory and experiment for multitechnique characterization of activated CO2 on transition metal carbide (001) surfacesKunkel, Christian; Viñes Solana, Francesc; Ramírez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc
22-Dec-2017Biogas upgrading by transition metal carbidesKunkel, Christian; Viñes Solana, Francesc; Illas i Riera, Francesc

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