| Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3 J Graciani, AM Marquez, JJ Plata, Y Ortega, NC Hernandez, A Meyer, ... Journal of chemical theory and computation 7 (1), 56-65, 2011 | 150 | 2011 |
| hondo 95.3 from CHEM-Station M Dupuis, A Marquez, ER Davidson IBM Corporation, Neighborhood Road, Kingston, NY 12401, 1995 | 144 | 1995 |
| Optical Absorption and Nonradiative Decay Mechanism of Center in Silica G Pacchioni, G Ieranò, AM Márquez Physical review letters 81 (2), 377, 1998 | 142 | 1998 |
| A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution JP Piquemal, A Marquez, O Parisel, C Giessner–Prettre Journal of computational chemistry 26 (10), 1052-1062, 2005 | 119 | 2005 |
| Electronic structure and optical spectra of catechol on TiO 2 nanoparticles from real time TD-DFT simulations R Sánchez-de-Armas, MA San-Miguel, J Oviedo, A Márquez, JF Sanz Physical Chemistry Chemical Physics 13 (4), 1506-1514, 2011 | 112 | 2011 |
| Importance of Madelung potential in quantum chemical modeling of ionic surfaces G Pacchioni, AM Ferrari, AM Márquez, F Illas Journal of computational chemistry 18 (5), 617-628, 1997 | 107 | 1997 |
| On modelling the interaction of CO on the MgO (100) surface JA Mejias, AM Marquez, JF Sanz, M Fernandez-Garcia, JM Ricart, ... Surface science 327 (1-2), 59-73, 1995 | 107 | 1995 |
| Electron mobility via polaron hopping in bulk ceria: a first-principles study JJ Plata, AM Márquez, JF Sanz The Journal of Physical Chemistry C 117 (28), 14502-14509, 2013 | 98 | 2013 |
| Cu, Ag and Au atoms deposited on the α-Al2O3 (0 0 0 1) surface: a comparative density functional study NC Hernández, J Graciani, A Márquez, JF Sanz Surface science 575 (1-2), 189-196, 2005 | 81 | 2005 |
| Communication: Improving the density functional theory+ U description of CeO2 by including the contribution of the O 2p electrons JJ Plata, AM Márquez, JF Sanz The Journal of Chemical Physics 136 (4), 2012 | 75 | 2012 |
| On the bonding mechanism of CO to Pt (111) and its effect on the vibrational frequency of chemisorbed CO F Illas, S Zurita, AM Márquez, J Rubio Surface science 376 (1-3), 279-296, 1997 | 73 | 1997 |
| Origin of the vibrational shift of CO chemisorbed on Pt (111) F Illas, S Zurita, J Rubio, AM Marquez Physical Review B 52 (16), 12372, 1995 | 72 | 1995 |
| Interaction of Pd with A case study of modeling the metal-oxide interface on complex substrates JRB Gomes, F Illas, NC Hernández, A Márquez, JF Sanz Physical Review B 65 (12), 125414, 2002 | 69 | 2002 |
| Role of vacancies in the structural stability of : A first-principles study based on density-functional calculations J Graciani, A Márquez, JF Sanz Physical Review B 72 (5), 054117, 2005 | 64 | 2005 |
| Adsorption of Pd Atoms and Dimers on the TiO2 (110) Surface: A First Principles Study JF Sanz, A Márquez The Journal of Physical Chemistry C 111 (10), 3949-3955, 2007 | 62 | 2007 |
| The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions M Dupuis, A Marquez The Journal of Chemical Physics 114 (5), 2067-2078, 2001 | 52 | 2001 |
| Drifts, XPS, XAS, and ab initio study of lanthanide oxides supported on. gamma.-Al2O3 MJ Capitan, MA Centeno, P Malet, I Carrizosa, JA Odriozola, A Marquez, ... The Journal of Physical Chemistry 99 (13), 4655-4660, 1995 | 52 | 1995 |
| Electronic structure of the transition-metal-carbene-like complexes (CO) 5Mo-M'H2 (M'= carbon, silicon, germanium and tin). A theoretical study based on ab initio CASSCF … A Marquez, J Fernandez Sanz Journal of the American Chemical Society 114 (8), 2903-2909, 1992 | 50 | 1992 |
| Transport Properties in the CeO2–x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration JJ Plata, AM Márquez, JF Sanz The Journal of Physical Chemistry C 117 (48), 25497-25503, 2013 | 47 | 2013 |
| HONDO95. 3, quantum chemistry program exchange (QCPE) M Dupuis, A Marquez, ER Davidson Indiana University, Bloomington, IN 47405, 1995 | 47 | 1995 |
Javier Fdez. SanzFull Professor, University of SevilleVerified email at us.es
