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Issue Date
Title
Author(s)
3-Jan-2008
Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces
Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso)
5-May-2005
A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
Viñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc
1-Oct-2004
Optical properties of Cu nano-clusters supported on MgO(100)
Del Vitto, Annalisa; Sousa Romero, Carmen; Illas i Riera, Francesc; Pacchioni, Gianfranco
2000
Electric field effects on the ionic-neutral curve crossing of alkali halide molecules
Sousa Romero, Carmen; Domínguez-Ariza, David; Graaf, Coen de; Illas i Riera, Francesc
2001
On the accurate prediction of the optical absorption energy of F-centers inMgO from explicitly correlated ab initio cluster model calculations
Sousa Romero, Carmen; Illas i Riera, Francesc
2000
Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
24-Jun-2004
Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments
Domínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc
21-Aug-2006
Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations
Carrasco Rodríguez, Javier; Sousa Romero, Carmen; Illas i Riera, Francesc; Sushko, P.V.; Shluger, A.L.
30-Nov-2006
Evidence for the Formation of Different Energetically Similar Atomic Structures in Ag(111)−(√7×√7)−R19.1°−CH3S
Torres, D.; Carro, P.; Salvarezza, R. C.; Illas i Riera, Francesc
13-Nov-2001
The adsorption of nitromethane on the Au(111) surface
Gomes, José R. B.; Illas i Riera, Francesc
Discover
Author
12
Sousa Romero, Carmen
10
Moreira, Ibério de Pinho Ribeiro
8
Carrasco Rodríguez, Javier
8
López, Núria (López Alonso)
7
Graaf, Coen de
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Subject
6
Density functional theory
6
Magnetic properties
6
Metallic oxides
6
Química computacional
6
Superconductivity
.
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