Publications 2009


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These papers are ordered by article relevance.

Long-Distance Proton Transfer with a Break in the Bacteriorhodopsin Active Site
P. Phatak, J. S. Frähmcke, M. Wanko, M. Hoffmann, P. Strodel, J. Smith, S. Suhai, A.-N. Bondar, M. Elstner
Journal Of The American Chemical Society 131, 7064 - 7078 (2009)
Linear Continuum Mechanics for Quantum Many-Body Systems
Jianmin Tao, Xianlong Gao, G. Vignale, I.V. Tokatly
Physical Review Letters 103, 86401 (2009)
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes
K.S. Thygesen, A. Rubio
Physical Review Letters 102, 46802 (2009)
Customized Electronic Coupling in Self-Assembled Donor-Acceptor Nanostructures
D.G. de Oteyza, J.M. García-Lastra, M. Corso, B.P. Doyle, L. Floreano, A. Morgante, Y. Wakayama, A. Rubio, J. E. Ortega
Advanced Functional Materials 19, 3573 - 3567 (2009)
A modified Ehrenfest formalism for efficient large scale ab-initio molecular dynamics
X. Andrade, A. Castro, D. Zueco, J.L. Alonso, P. Echenique, F. Falceto, A. Rubio
Journal Of Chemical Theory And Computation 5, 728 - 742 (2009)
Dependence of Response Functions and Orbital Functionals on Occupation Numbers
S. Kurth, C.R. Proetto, K. Capelle
Journal Of Chemical Theory And Computation 5, 693 - 698 (2009)
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)
Angle-resolved photoemission study of the graphite intercalation compound KC8: A key to graphene
A. Grüneis, C. Attaccalite, A. Rubio, D.V. Vyalikh, S.L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Büchner,, T. Pichler
Physical Review B 80, 75431 (2009)
Localized atomic basis set in the projector augmented wave method
Ask Hjorth Larsen, Marco Vanin, Jens Jørgen Mortensen, Kristian Sommer Thygesen, Karsten Wedel Jacobsen
Physical Review B 80, 195112 (2009)
Overhauser’s spin-density wave in exact-exchange spin-density functional theory
S. Kurth, F.G. Eich
Physical Review B 80, 125120 (2009)
Phonon surface mapping of graphite: disentangling quasi–degenerate phonon dispersions.
A. Grüneis, J. Serrano, A. Bosak, M. Lazzeri, S.L. Molodtsov, L. Wirtz, C. Attaccalite, M. Krisch, A. Rubio, F. Mauri, T. Pichler
Physical Review B 80, 85423 (2009)
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J.M. García-Lastra, C. Rostgaard, A. Rubio, K. S. Thygesen
Physical Review B 80, 245427 (2009)
Stochastic quantum molecular dynamics
Heiko Appel, Massimiliano Di Ventra
Physical Review B 80, 212303 (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)
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)