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Results 1-8 of 8 (Search time: 0.091 seconds).
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Issue Date
Title
Author(s)
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
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
1-Aug-2016
Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticles
Cho, Daeheum; Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Bromley, Stefan Thomas; Lee, Jin Yong; Illas i Riera, Francesc
Oct-2016
Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivity
Prats Garcia, Hèctor; Gamallo Belmonte, Pablo; Illas i Riera, Francesc; Sayós Ortega, Ramón
1-Apr-2016
Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs
Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Lee, Jin Yong; Illas i Riera, Francesc
2016
On the hydrogen adsorption and dissociation on Cu surfaces and nanorows
Álvarez Falcón, Leny; Viñes Solana, Francesc; Notario Estévez, Almudena; Illas i Riera, Francesc
6-Dec-2016
Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculations
Prats Garcia, Hèctor; Álvarez Falcón, Leny; Illas i Riera, Francesc; Sayós Ortega, Ramón
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Author
4
Viñes Solana, Francesc
2
Ko, Kyoung Chul
2
Lamiel Garcia, Josep Oriol
2
Lee, Jin Yong
2
Prats Garcia, Hèctor
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Subject
8
Teoria del funcional de densitat
2
Diòxid de titani
2
Titanium dioxide
1
Adsorció
1
Adsorption
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