Publications: Extended systems: solids, surfaces, liquids. Applications (e.g photovoltaics)

Years

These papers are ordered by article relevance.

ABINIT: First-principles approach to material and nanosystem properties
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
Computer Physics Communications 180, 2582 - 2615 (2009)
Electronic structure and electron-phonon coupling of doped graphene layers in KC8
A. Grüneis, C. Attaccalite, A. Rubio, D. Vyalikh, S.L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Büchner, T. Pichler
Physical Review B 79, 205106 - 9 (2009)
Color shift in Al2O3.xCr2O3 solid solutions and the electroneutrality principle
J.M García-Lastra, M.T. Barriuso, J.A. Aramburu, M.Moreno
Physical Review B 79, 241106 (2009)
Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces
T. Jiang, D. J. Mowbray, S. Dobrin, H. Falsig, B. Hvolbæk, T. Bligaard, J. K. Nørskov
Journal Of Physical Chemistry C 113, 10548 - 10553 (2009)
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping
D.J. Mowbray, J.I. Martínez, J.M. García-Lastra, K.S. Thygesen, K.W. Jacobsen
Journal Of Physical Chemistry C 113, 12301 - 12308 (2009)
A dynamic landscape from femtoseconds to minutes for electron solvation at ice-metal interfaces
U. Bovensiepen, C. Gahl, J. Stähler, M. Bockstedte, F. Baletto, S. Scandolo, X.-Y. Zhu, A. Rubio, M. Wolf
Journal Of Physical Chemistry C 113, 979 - 988 (2009)
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT 
N. Spallanzani, C. A. Rozzi, D. Varsano, T. Baruah, M. R. Pederson, F. Manghi, A. Rubio
Journal Of Physical Chemistry B 113, 5345 - 5349 (2009)
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
J. S. Hummelshøj, D. D. Landis, J. Voss, T. Jiang, A. Tekin, N. Bork, M. Dulak, J. J. Mortensen, L. Adamska, J. Andersin, J. D. Baran, G. D. Barmparis, F. Bell, A. L. Bezanilla, J. Bjork, M. E. Björketun, F. Bleken, F. Buchter, M. Bürkle, P. D. Burton, B. B. Buus, A. Calborean, F. Calle-Vallejo, S. Casolo, B. D. Chandler, D. H. Chi, I Czekaj, S. Datta, A. Datye, A. DeLaRiva, V Despoja, S. Dobrin, M. Engelund, L. Ferrighi, P. Frondelius, Q. Fu, A. Fuentes, J. Fürst, A. García-Fuente, J. Gavnholt, R. Goeke, S. Gudmundsdottir, K. D. Hammond, H. A. Hansen, D. Hibbitts, E. Hobi, Jr., J. G. Howalt, S. L. Hruby, A. Huth, L. Isaeva, J. Jelic, I. J. T. Jensen, K. A. Kacprzak, A. Kelkkanen, D. Kelsey, D. S. Kesanakurthi, J. Kleis, P. J. Klüpfel, I Konstantinov, R. Korytar, P. Koskinen, C. Krishna, E. Kunkes, A. H. Larsen, J. M. García Lastra, H. Lin, O. Lopez-Acevedo, M. Mantega, J. I. Martínez, I. N. Mesa, D. J. Mowbray, J. S. G. Mýrdal, Y. Natanzon, A. Nistor, T. Olsen, H. Park, L. S. Pedroza, V Petzold, C. Plaisance, J. A. Rasmussen, H. Ren, M. Rizzi, A. S. Ronco, C. Rostgaard, S. Saadi, L. A. Salguero, E. J. G. Santos, A. L. Schoenhalz, J. Shen, M. Smedemand, O. J. Stausholm-Møller, M. Stibius, M. Strange, H. B. Su, B. Temel, A. Toftelund, V Tripkovic, M. Vanin, V Viswanathan, A. Vojvodic, S. Wang, J. Wellendorff, K. S. Thygesen, J. Rossmeisl, T. Bligaard, K. W. Jacobsen, J. K. Nørskov, T. Vegge
Journal of Chemical Physics 131, 014101 (2009)
An ab initio study of the magnetic-metallic CoPt3-Au interfaces
Letizia Chiodo, Fabio Della Sala, Teresa Pellegrino, Roberto Cingolani, Liberato Manna
Journal Of Physics-Condensed Matter 21, 15001 (2009)
Experimental and theoretical investigation of the pyrrole/Al(100) interface
A. Ruocco, L. Chiodo, M. Sforzini, M. Palummo, P. Monachesi, G. Stefani
Journal Of Physical Chemistry A 113, 15193 (2009)
Comment on "Theoretical investigations of the hyperfine interactions for Co2+ in the fluoroperovskites"
A. Trueba, J.M. García-Lastra, M.T. Barriuso, J.A. Aramburu, M. Moreno
Chemical Physics 362, 82 - 83 (2009)
Anisotropic relaxation of Mn2+ and Ni2+ impurities in K2MgF4
J.M García-Lastra, M.T. Barriuso, J.A.Aramburu, M.Moreno
Chemical Physics Letters 473, 88 - 91 (2009)
Fermi velocity renormalization in doped graphene
C. Attaccalite, A. Rubio
Physica Status Solidi B 246, 2523 - 2526 (2009)
Ab-initio band structure of doped graphene
C. Attaccalite, A. Grüeneis, T. Pichler, A. Rubio
Journal of Computational and Theoretical Nanoscience (2009)
Defects Identified in SiC and Their Implications
M Bockstedte, A. Marini, A. Gali, O. Pankratov, A. Rubio
Vol. 600 (2009)