First-principles approach to electrical transport in atomic-scale nanostructures JJ Palacios, AJ Pérez-Jiménez, E Louis, E SanFabián, JA Vergés
Physical Review B 66 (3), 035322, 2002
267 2002 First-principles phase-coherent transport in metallic nanotubes with realistic contacts JJ Palacios, AJ Pérez-Jiménez, E Louis, E SanFabián, JA Vergés
Physical review letters 90 (10), 106801, 2003
169 2003 Automatic numerical integration techniques for polyatomic molecules JM Pérez‐Jordá, AD Becke, E San‐Fabián
The Journal of chemical physics 100 (9), 6520-6534, 1994
136 1994 Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange JM Pérez-Jordá, E San-Fabián, AJ Pérez-Jiménez
The Journal of chemical physics 110 (4), 1916-1920, 1999
124 1999 Implementing the Keldysh formalism into ab initio methods for the calculation of quantum transport: Application to metallic nanocontacts E Louis, JA Vergés, JJ Palacios, AJ Pérez-Jiménez, E SanFabián
Physical Review B 67 (15), 155321, 2003
114 2003 Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach J Quílez-Bermejo, M Melle-Franco, E San-Fabián, E Morallón, ...
Journal of Materials Chemistry A 7 (42), 24239-24250, 2019
104 2019 Density-functional formalism and the two-body problem F Moscardó, E San-Fabián
Physical Review A 44 (3), 1549, 1991
100 1991 Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods G Ricci, E San‐Fabián, Y Olivier, JC Sancho‐García
ChemPhysChem 22 (6), 553-560, 2021
81 2021 Electronic transport and vibrational modes in a small molecular bridge: Y García, JJ Palacios, E SanFabián, JA Vergés, AJ Pérez-Jiménez, ...
Physical Review B 69 (4), 041402, 2004
60 2004 Are electron affinity and ionization potential intrinsic parameters to predict the electron or hole acceptor character of amorphous molecular materials? E Louis, E San-Fabián, MA Díaz-García, G Chiappe, JA Vergés
The Journal of Physical Chemistry Letters 8 (11), 2445-2449, 2017
54 2017 The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers A Pérez-Guardiola, ME Sandoval-Salinas, D Casanova, E San-Fabián, ...
Physical Chemistry Chemical Physics 20 (10), 7112-7124, 2018
53 2018 A density functional for the correlation energy, deduced in the framework of the correlation factor approach F Moscardó, E San‐Fabián
International journal of quantum chemistry 40 (1), 23-32, 1991
53 1991 Fit of Pariser-Parr-Pople and Hubbard model Hamiltonians to charge and spin states of polycyclic aromatic hydrocarbons JA Vergés, E SanFabián, G Chiappe, E Louis
Physical Review B—Condensed Matter and Materials Physics 81 (8), 085120, 2010
42 2010 Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on au (111) AJ Pérez-Jiménez, JJ Palacios, E Louis, E SanFabián, JA Vergés
arXiv preprint cond-mat/0210712, 2002
40 2002 A simple, reliable and efficient scheme for automatic numerical integration JM Pérez-Jordá, E San-Fabián, F Moscardó
Computer physics communications 70 (2), 271-284, 1992
40 1992 Asymmetry between absorption and photoluminescence line shapes of TPD: spectroscopic fingerprint of the twisted biphenyl core R Scholz, L Gisslén, C Himcinschi, I Vragovic, EM Calzado, E Louis, ...
The Journal of Physical Chemistry A 113 (1), 315-324, 2009
39 2009 A simple, efficient and more reliable scheme for automatic numerical integration JM Pérez-Jordá, E San-Fabián
Computer physics communications 77 (1), 46-56, 1993
39 1993 On the existence of a spin-polarized state in the n-periacene molecules F Moscardó, E San-Fabián
Chemical Physics Letters 480 (1-3), 26-30, 2009
38 2009 MCSCF calculations of NMR spin–spin coupling constant of the HF molecule J San Fabián, J Casanueva, E San Fabián, J Guilleme
The Journal of Chemical Physics 112 (9), 4143-4152, 2000
38 2000 Improvements in DFT calculations of spin–spin coupling constants JS Fabián, JM García De La Vega, E San Fabián
Journal of Chemical Theory and Computation 10 (11), 4938-4949, 2014
36 2014 
enrique louisEmeritus Professor. Universidad de AlicanteVerified email at ua.es
