Publications 2012

These papers are ordered by article relevance.

Artificially stacked atomic layers: towards new van der Waals solids

Guanhui Gao, Wei Gao, E. Cannuccia, Jaime Taha-Tijerina, Luis Balicas, Akshay Mathkar, T.N. Narayanan, Zhen Liu, Bipin K. Gupta, Juan Peng, Yansheng Yin, Angel Rubio, Pulickel M. Ajayan
Nano Letters 12, 3518 - 3525 (2012)

Pulse-induced non-equilibrium dynamics of acetylene inside carbon nanotube: An ab initio study

H. Zhang, Y. Miyamoto, A. Rubio
Proceedings Of The National Academy Of Sciences Of The United States Of America 109, 8861 - 8865 (2012)

Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study

Daniel Friebel, Venkatasubramanian Viswanathan, Daniel J Miller, Toyli Anniyev, Hirohito Ogasawara, Ask H Larsen, Christopher P O’Grady, Jens K Nørskov, Anders Nilsson
Journal Of The American Chemical Society 134, 9664 - 9671 (2012)

Ab-initio simulation of helium-ion microscopy images: The case of suspended graphene

H. Zhang, Y. Miyamoto, A. Rubio
Physical Review Letters 109, 265505 (2012)

Density-functional Theory for f-electron Systems: the α-γ Phase Transition in Cerium

M. Casadei, X. Ren, P. Rinke, A. Rubio, M. Scheffler
Physical Review Letters 109, 146402 (2012)

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

Peter Elliott, Johanna I. Fuks, Angel Rubio, Neepa T. Maitra
Physical Review Letters 109, 266404 (2012)

Nonuniform scaling applied to surface energies of transition metals

L. Chiodo, L. A. Constantin, E. Fabiano, F. Della Sala
Physical Review Letters 108, 126402 (2012)

Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces

F. Calle-Vallejo, J.I. Martínez, J.M. García-Lastra, J. Rossmeisl, M.T.M. Koper
Physical Review Letters 108, 116103 (2012)

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

Lin Li, Ask Hjorth Larsen, Nichols Anthony Romero, Vitali Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeffrey P Greeley, Karsten Wedel Jacobsen, Jens K Nørskov
Journal Of Physical Chemistry Letters 4, 222 - 226 (2012)

Understanding periodic dislocations in 2D supramolecular crystals: the PFP/Ag(111) interface

E. Goiri, J. M. García-Lastra, M. Corso, Z. M. Adb El-Fattah, J. E. Ortega, D. G. de Oteyza
Journal Of Physical Chemistry Letters 3, 848 - 852 (2012)

Enhanced excitonic effects in the energy loss spectra of LiF and Ar at large momentum transfer

S. Sharma, J.K. Dewhurst, A. Sanna, A. Rubio, E.K.U. Gross
New Journal Of Physics 14, 053052 (2012)

Wannier functions approach to van der Waals interactions in ABINIT

Espejo, C., Rangel, T., Pouillon, Y., Romero, A.H., Gonze, X.
Computer Physics Communications 183, 480 - 485 (2012)

Supramolecular assembly of diplatinum species through Pt(II)···Pt(II) intermolecular interactions: A combined experimental and computational study.

A. Perez, L. A. Espinosa-Leal, M.-R. Azani, A. Guijarro, P. J. S. Miguel, G. Givaja, O. Castillo, R. Mas-Ballesté, F. Zamora, A. Rubio.
Chemistry-A European Journal 18, 13787 - 13799 (2012)

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

Matsuura, Anne, Thrupp, Nicola, Gonze, Xavier, Pouillon, Yann, Bruant, Gaelle, Onida, Giovanni
Computing In Science and Engineering 14, 22 - 32 (2012)

Origin of the enhanced catalytic activity of MoS₂ nanowires

X. Lopez-Lozano, S. Botti, M.A.L. Marques, S. Mejia, M. Jose Yacaman, A. Rubio
Physical Review B (submitted), (2012)