Facultad de Ciencias

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• First-principles Molecular Dynamics.
• Simulation of reactions in biomolecules.
• Dynamical, atomic and electronic properties of semiconductor surfaces.
• Organic Interfaces.
• Nanocontacts, nanowires and nanotubes.

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Relevant/Recent Publications

1. Nonadiabatic ensemble simulations of cis-Stilbene and cis-Azobenzene Photoisomerization.  A.J. Neukirch, L.C. Shamberger, E. Abad, B.J. Haycock, Hong Wang, J. Ortega O.V. Prezhdo and J.P. Lewis,  JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 14 (2014). [URL]
2. Calculation of non-adiabatic coupling vectors in a local-orbital basis set. E. Abad, J.P. Lewis, V. Zobac, P. Hapala, P. Jelínek and J. Ortega. THE JOURNAL OF CHEMICAL PHYSICS 138, 154106 (2013). [URL]
3. Energy level alignment in Organic-Organic heterojunctions: the TTF/TCNQ interface. J.I. Beltrán, F. Flores, J.I. Martínez and J. Ortega. THE JOURNAL OF PHYSICAL CHEMISTRY C 117, 3888 (2013). [URL]
4. Improvement of Scanning Tunneling Microscopy Resolution with H-Sensitized Tips. J.I. Martínez, E. Abad, C. González, F. Flores and J. Ortega. PHYSICAL REVIEW LETTERS 108, 246102 (2012). [URL]
5. Giant alkali-induced lattice relaxation as the driving force of the insulating phase of alkali/Si(111):B L. Chaput, C. Tournier-Colletta, L.A. Cardenas, A. Tejeda, B. Kierren, D. Malterre and Y. Fagot-Revurat, P. Le Fevre, F. Bertran and A. Taleb-Ibrahimi, D.G. Trabada, J. Ortega and F. Flores. PHYSICAL REVIEW LETTERS 107, 187603 (2011). [URL]
6. Initial Stages of the Contact between a Metallic Tip and Carbon Nanotubes. C. González, J. Ortega, F. Flores, D. Martínez-Martín and J. Gómez-Herrero. PHYSICAL REVIEW LETTERS 102, 106801 (2009). [URL]
7. Mechanism of Band Gap Opening across the Order-Disorder Transition of Si(111)4×1-In. C. González, J.D. Guo, J. Ortega, F. Flores and H.H. Weitering. PHYSICAL REVIEW LETTERS 102, 115501 (2009). [URL]
8. Hydrogenation of semiconductor interfaces: Si-terminated cubic SiC(100) surfaces. D.G. Trabada, F. Flores and J. Ortega. PHYSICAL REVIEW B 80, 075307 (2009). [URL]
9. Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation. G. Otero, G. Biddau, C. Sánchez-Sánchez,R. Caillard, M.F. López, C. Rogero, F.J. Palomares, N. Ca bello, M.A. Basanta, J. Ortega, J. Mendez, A.M. Echavarren, R. Pérez, B. Gómez-Lor, J.A. Martín-Gago. NATURE 454, 865-868  (2008). [URL]
10. Barrier formation at organic interfaces in a Cu(100)-benzenethiolate-pentacene heterostructure. M.G. Betti, A. Kanjilal, C. Mariani, H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores. PHYSICAL REVIEW LETTERS 100, 027601 (2008). [URL]

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