1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
1-Jul-2015Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3Galván, D.H.; Núñez-González, R.; Rangel, R.; Alemany i Cahner, Pere; Posada-Amarillas, A.
9-Nov-2020B-36 bowl-like structure as nanocarrier for sulfonamides: a theoretical studyKamalinahad, Saeedeh; Soltanabadi, Azim; Gamallo Belmonte, Pablo
21-Mar-2019Fermi surface properties of the bifunctional organic metal κ-(BETS)2Mn[N(CN)2]3 near the metal-insulator transitionZverev, V.N.; Biberacher, W.; Oberbauer, S.; Sheikin, I.; Alemany i Cahner, Pere; Canadell, Enric, 1950-; Kartsovnik M.V.
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
2005Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory studyArasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
27-Sep-2022MOF-derived single-atom catalysts: The next frontier in advanced oxidation for water treatmentXia, Pan; Wang, Chaohai; He, Qiang; Ye, Zhihong; Sirés Sadornil, Ignacio
28-Jan-2012Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfacesMorón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
2008Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surfaceArasa Cid, Carina; Busnengo, H. F.; Salin, A.; Sayós Ortega, Ramón
19-Jul-2019Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examplesSousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
28-May-2019Calculating the partition coefficients of organic solvents in octanol/water and octanol/airNedyalkova, Miroslava; Madurga Díez, Sergio; Tobiszewski, Marek; Simeonov, Vasil

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