Electronic structure approach for complex silicas AA Demkov, J Ortega, OF Sankey, MP Grumbach
Physical Review B 52 (3), 1618, 1995
455 1995 Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation G Otero, G Biddau, C Sánchez-Sánchez, R Caillard, MF López, C Rogero, ...
Nature 454 (7206), 865-868, 2008
382 2008 Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level H Vázquez, R Oszwaldowski, P Pou, J Ortega, R Pérez, F Flores, A Kahn
Europhysics Letters 65 (6), 802, 2004
297 2004 Further developments in the local-orbital density-functional-theory tight-binding method JP Lewis, KR Glaesemann, GA Voth, J Fritsch, AA Demkov, J Ortega, ...
Physical Review B 64 (19), 195103, 2001
296 2001 Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods P Jelínek, H Wang, JP Lewis, OF Sankey, J Ortega
Physical Review B—Condensed Matter and Materials Physics 71 (23), 235101, 2005
290 2005 Energy level alignment at metal/organic semiconductor interfaces:“Pillow” effect, induced density of interface states, and charge neutrality level H Vázquez, YJ Dappe, J Ortega, F Flores
The Journal of chemical physics 126 (14), 2007
270 2007 Advances and applications in the FIREBALL ab initio tight‐binding molecular‐dynamics formalism JP Lewis, P Jelínek, J Ortega, AA Demkov, DG Trabada, B Haycock, ...
physica status solidi (b) 248 (9), 1989-2007, 2011
263 2011 Barrier formation at metal–organic interfaces: dipole formation and the charge neutrality level H Vázquez, F Flores, R Oszwaldowski, J Ortega, R Pérez, A Kahn
Applied surface science 234 (1-4), 107-112, 2004
256 2004 Dynamical fluctuations as the origin of a surface phase transition in Sn/Ge (111) J Avila, A Mascaraque, EG Michel, MC Asensio, G LeLay, J Ortega, ...
Physical review letters 82 (2), 442, 1999
221 1999 Modelling energy level alignment at organic interfaces and density functional theory F Flores, J Ortega, H Vázquez
Physical Chemistry Chemical Physics 11 (39), 8658-8675, 2009
182 2009 Relative stability of hexagonal and planar structures of hypothetical C 3 N 4 solids J Ortega, OF Sankey
Physical Review B 51 (4), 2624, 1995
181 1995 Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics MA Basanta, YJ Dappe, P Jelínek, J Ortega
Computational materials science 39 (4), 759-766, 2007
165 2007 Weak chemical interaction and van der Waals forces between graphene layers: A combined density functional and intermolecular perturbation theory approach YJ Dappe, MA Basanta, F Flores, J Ortega
Physical Review B—Condensed Matter and Materials Physics 74 (20), 205434, 2006
144 2006 Soft Phonon, Dynamical Fluctuations, and a Reversible Phase Transition:<? format?> Indium Chains on Silicon C González, F Flores, J Ortega
Physical review letters 96 (13), 136101, 2006
136 2006 First-principles simulations of STM images: from tunneling to the contact regime JM Blanco, C González, P Jelínek, J Ortega, F Flores, R Pérez
Physical Review B—Condensed Matter and Materials Physics 70 (8), 085405, 2004
122 2004 An inversion technique for the calculation of embedding potentials O Roncero, MP de Lara-Castells, P Villarreal, F Flores, J Ortega, ...
The Journal of chemical physics 129 (18), 2008
113 2008 Schottky contacts on passivated GaAs (1 0 0) surfaces: barrier height and reactivity T Kampen, A Schüller, DRT Zahn, B Biel, J Ortega, R Pérez, F Flores
Applied surface science 234 (1-4), 341-348, 2004
103 2004 First-principles simulations of the stretching and final breaking of Al nanowires: mechanical properties and electrical conductance P Jelínek, R Pérez, J Ortega, F Flores
Physical Review B 68 (8), 085403, 2003
97 2003 Surface Soft Phonon and the R Pérez, J Ortega, F Flores
Physical Review Letters 86 (21), 4891, 2001
97 2001 Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes YJ Dappe, J Ortega, F Flores
Physical Review B—Condensed Matter and Materials Physics 79 (16), 165409, 2009
88 2009 
James P. LewisWest Virginia UniversityE-mail megerősítve itt: mail.wvu.edu
