1. Dipòsit Digital de la Universitat de Barcelona

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Results 1-10 of 272 (Search time: 0.034 seconds).
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Issue DateTitleAuthor(s)
16-Mar-2014ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surfaceGamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón
28-Jul-2017Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulkViñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Illas i Riera, Francesc; Bromley, Stefan Thomas
13-Feb-2020Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorptionViñes Solana, Francesc; Görling, Andreas
19-Sep-2021Prediction of Partition Coefficients in SDS Micelles by DFT CalculationsSaranjam, Leila; Fuguet i Jordà, Elisabet; Nedyalkova, Miroslava; Simeonov, Vasil; Mas i Pujadas, Francesc; Madurga Díez, Sergio
2005Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory studyArasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
4-Feb-2019Subsurface carbon: a general feature of noble metalsPiqué, Oriol; Koleva, Iskra Z.; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas i Riera, Francesc
9-Aug-2017An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculationsMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
30-Nov-2017Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+Sousa Romero, Carmen; Graaf, Coen de; Rudavskyi, Andrii; Broer, Ria
1-Apr-2016Exchange interactions on the highest-spin reported molecule: the mixed-valence Fe-42 complexAravena Ponce, Daniel Alejandro; Venegas-Yazigi, Diego; Ruiz Sabín, Eliseo
28-Jan-2016Pd-Catalyzed α-Arylation of Sulfones in a Three-Component Synthesis of 3-[2-(Phenyl/methylsulfonyl)ethyl]indolesSolé Arjó, Daniel; Pérez Janer, Ferran; Zulaica Gallego, Ester; Guastavino, Javier F.; Fernández Cadenas, Israel

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