Παρακολούθηση
EMILIO SAN FABIÁN MAROTO
EMILIO SAN FABIÁN MAROTO
Profesor Química Física, Universidad de Alicante
Η διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα ua.es
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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
2682002
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
1702003
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
1341994
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
1241999
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
1152003
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
1072019
Density-functional formalism and the two-body problem
F Moscardó, E San-Fabián
Physical Review A 44 (3), 1549, 1991
1001991
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
862021
Electronic transport and vibrational modes in a small molecular bridge: in Pt nanocontacts
Y García, JJ Palacios, E SanFabián, JA Vergés, AJ Pérez-Jiménez, ...
Physical Review B 69 (4), 041402, 2004
612004
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
572017
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
552018
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
531991
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
442010
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
402009
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
401992
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
392002
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
392000
One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygen
J García-Aguilar, I Miguel-García, J Juan-Juan, I Such-Basáñez, ...
Journal of Catalysis 338, 154-167, 2016
382016
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
382009
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
381993
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