1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
6-Aug-2021Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approachVega Dominguez, Lorena; Aleksandrov, Hristiyan A.; Farris, Riccardo; Bruix, Albert; Viñes Solana, Francesc; Neyman, Konstantin M.
11-Mar-2022Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles.Vega Dominguez, Lorena; García Cardona, Julia; Viñes Solana, Francesc; Cabot Julià, Pere-Lluís; Neyman, Konstantin M.
14-May-2020MXenes atomic layer stacking phase transitions and their chemical activity consequencesGouveia, José D.; Viñes Solana, Francesc; Illas i Riera, Francesc; Gomes, José R. B.
15-Nov-2021Adsorption and oxidation of CO on ceria nanoparticles exposing single-atom Pd and Ag: A DFT modellingNasluzov, Vladimir A.; Ivanova Shor, Elena A.; Shor, Aleksey M.; Laletina, Svetlana A.; Neyman, Konstantin M.
13-Feb-2020Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorptionViñes Solana, Francesc; Görling, Andreas
21-Dec-2021Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methodsVidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi
2022Quantifying interactions on interfaces between metal partic¬les and oxide supports in catalytic nanomaterialsNeyman, Konstantin M.; Kozlov, Sergey
15-Mar-2022Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalystsKeyhanian, Masoomeh; Farmanzadeh, David; Morales García, Ángel; Illas i Riera, Francesc
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
9-Nov-2020B-36 bowl-like structure as nanocarrier for sulfonamides: a theoretical studyKamalinahad, Saeedeh; Soltanabadi, Azim; Gamallo Belmonte, Pablo

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