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Issue Date | Title | Author(s) |
---|---|---|
1-Mar-2017 | Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides | Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc |
29-Jan-2017 | Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP | Pueyo Bellafont, Noèlia; Viñes Solana, Francesc; Hieringer, Wolfgang; Illas i Riera, Francesc |
1-Feb-2017 | Adding pieces to the CO/Pt(111) puzzle: the role of dispersion | Janthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas i Riera, Francesc |
19-Dec-2016 | Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2 | Viñes Solana, Francesc; Bernechea, María; Konstantatos, Gerasimos; Illas i Riera, Francesc |
Jan-2016 | Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation | Kunkel, Christian; Viñes Solana, Francesc; Illas i Riera, Francesc |
9-Jun-2014 | The Bending Machine: CO2 Activation and Hydrogenation on d-MoC(001) and b-Mo2C(001) Surfaces. | Posada Pérez, Sergio; Viñes Solana, Francesc; Ramírez, Pedro J.; Vidal, Alba B.; Rodríguez, José A.; Illas i Riera, Francesc |
16-May-2017 | Effective and highly selective CO generation from CO2 using a polycrystalline α‑Mo2C catalyst | Liu, Xinayun; Kunkel, Christian; Ramírez de la Piscina, Pilar; Homs Martí, Narcís; Viñes Solana, Francesc; Illas i Riera, Francesc |
11-Jan-2017 | Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals | Viñes Solana, Francesc; Illas i Riera, Francesc |
17-Jun-2016 | The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches | Muñoz-Galán, Helena; Viñes Solana, Francesc; Gebhardt, Julian; Görling, Andreas; Illas i Riera, Francesc |
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. |
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Subject
- 53 Density functionals
- 14 Adsorció
- 14 Adsorption
- 12 Carbides
- 12 Carburs
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