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| Issue Date | Title | Author(s) |
|---|---|---|
| 6-Aug-2021 | Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach | Vega Dominguez, Lorena; Aleksandrov, Hristiyan A.; Farris, Riccardo; Bruix, Albert; Viñes Solana, Francesc; Neyman, Konstantin M. |
| 14-May-2020 | MXenes atomic layer stacking phase transitions and their chemical activity consequences | Gouveia, José D.; Viñes Solana, Francesc; Illas i Riera, Francesc; Gomes, José R. B. |
| 15-Nov-2021 | Adsorption and oxidation of CO on ceria nanoparticles exposing single-atom Pd and Ag: A DFT modelling | Nasluzov, Vladimir A.; Ivanova Shor, Elena A.; Shor, Aleksey M.; Laletina, Svetlana A.; Neyman, Konstantin M. |
| 13-Feb-2020 | Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption | Viñes Solana, Francesc; Görling, Andreas |
| 21-Dec-2021 | Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods | Vidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi |
| 19-Sep-2021 | Prediction of Partition Coefficients in SDS Micelles by DFT Calculations | Saranjam, Leila; Fuguet i Jordà, Elisabet; Nedyalkova, Miroslava; Simeonov, Vasil; Mas i Pujadas, Francesc; Madurga Díez, Sergio |
| 9-Nov-2020 | B-36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study | Kamalinahad, Saeedeh; Soltanabadi, Azim; Gamallo Belmonte, Pablo |
| 30-Apr-2020 | Weak localization competes with the quantum oscillations in a natural electronic superlattice: the case of Na1.5(PO2)4(WO3)20 | Kolincio, K. K.; Pérez, O.; Canadell, Enric, 1950-; Alemany i Cahner, Pere; Duverger-Nédellec, E.; Minelli, A.; Bosak, A.; Pautrat, A. |
| 9-Aug-2020 | Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational study | Prats Garcia, Hèctor; Alonso Benito, Gerard; Sayós Ortega, Ramón; Gamallo Belmonte, Pablo |
| 4-Nov-2020 | 2D Hexagonal covalent organic radical frameworks as tunable correlated electron systems | Santiago Piera, Raul; Alcón Rovira, Isaac; Ribas Ariño, Jordi; Deumal i Solé, Mercè; Moreira, Ibério de Pinho Ribeiro; Bromley, Stefan Thomas |
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