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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. |
| 11-Mar-2022 | Nanostructuring 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-Sep-2019 | Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphors | Alemany i Cahner, Pere; Llanos, Jaime |
| 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-Jan-2022 | Low-Valent Titanium Species Stabilized with Aluminum/Boron Hydride Fragments | Del Horno, Estefanía; Jover Modrego, Jesús; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos |
| Jun-2017 | Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case | Pueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 2022 | Quantifying interactions on interfaces between metal partic¬les and oxide supports in catalytic nanomaterials | Neyman, Konstantin M.; Kozlov, Sergey |
| 15-Mar-2022 | Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts | Keyhanian, Masoomeh; Farmanzadeh, David; Morales García, Ángel; Illas i Riera, Francesc |
| 19-Feb-2021 | Ultrafast resonant interatomic coulombic decay induced by quantum fluid dynamics | LaForge, A. C.; Michiels, R.; Ovcharenko, Y.; Ngai, A.; Escartín Esteban, José María; Berrah, N.; Callegari, C.; Clark, A.; Coreno, M.; Cucini, R.; Di Fraia, M.; Drabbels, M.; Fasshauer, E.; Finetti, P.; Giannessi, L.; Grazioli, C.; Iablonskyi, D.; Langbehn, B.; Nishiyama, T.; Oliver, V.; Piseri, P.; Plekan, O.; Prince, K. C.; Rupp, D.; Stranges, S.; Ueda, K.; Sisourat, N.; Eloranta, J.; Pi Pericay, Martí; Barranco Gómez, Manuel; Stienkemeier, F.; Möller, T.; Mudrich, M. |
| 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 |
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