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Issue Date
Title
Author(s)
3-Aug-2016
Single oxygen vacancies of (TiO2)35 as a prototype of reduced nanoparticle: implication for photocatalytic activity
Kim, Sunkyung; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
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
16-Jun-2016
Highly active Au/d-MoC and Cu/d-MoC catalysts for the conversion of CO2: The metal/C ratio as a key factor defining activity, selectivity and stability
Posada Pérez, Sergio; Ramírez, Pedro J.; Evans, Jaime; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A.
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
27-May-2016
Magnetic coupling constants in three electrons three centres problems from effective Hamiltonian theory and validation of broken symmetry based approaches
Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; 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
3-Oct-2016
Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces
Posada Pérez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, José A.; Illas i Riera, Francesc
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Author
66
Viñes Solana, Francesc
14
Morales García, Ángel
13
Rodríguez, José A.
11
Bromley, Stefan Thomas
10
Prats Garcia, Hèctor
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Subject
55
Density functionals
55
Teoria del funcional de densitat
17
Carbides
17
Carburs
16
Adsorció
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Date issued
12
2020
14
2019
17
2018
19
2017
17
2016
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