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Issue Date
Title
Author(s)
1-Jul-2015
Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3
Galván, D.H.; Núñez-González, R.; Rangel, R.; Alemany i Cahner, Pere; Posada-Amarillas, A.
9-Nov-2020
B-36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study
Kamalinahad, Saeedeh; Soltanabadi, Azim; Gamallo Belmonte, Pablo
21-Mar-2019
Fermi surface properties of the bifunctional organic metal κ-(BETS)2Mn[N(CN)2]3 near the metal-insulator transition
Zverev, V.N.; Biberacher, W.; Oberbauer, S.; Sheikin, I.; Alemany i Cahner, Pere; Canadell, Enric, 1950-; Kartsovnik M.V.
30-Nov-2017
Theoretical 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
2005
Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory study
Arasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
27-Sep-2022
MOF-derived single-atom catalysts: The next frontier in advanced oxidation for water treatment
Xia, Pan; Wang, Chaohai; He, Qiang; Ye, Zhihong; Sirés Sadornil, Ignacio
28-Jan-2012
Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
Morón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
2008
Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
Arasa Cid, Carina; Busnengo, H. F.; Salin, A.; Sayós Ortega, Ramón
19-Jul-2019
Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples
Sousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
28-May-2019
Calculating the partition coefficients of organic solvents in octanol/water and octanol/air
Nedyalkova, Miroslava; Madurga Díez, Sergio; Tobiszewski, Marek; Simeonov, Vasil
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Author
66
Illas i Riera, Francesc
53
Viñes Solana, Francesc
17
Sayós Ortega, Ramón
15
Morales García, Ángel
12
Gamallo Belmonte, Pablo
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18
Adsorció
18
Adsorption
16
Nanoparticles
16
Nanopartícules
14
Metalls de transició
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Date issued
44
2020 - 2023
68
2010 - 2019
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2000 - 2009