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Antonio M. Marquez
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hondo 95.3 from CHEM-Station
M Dupuis, A Marquez, ER Davidson
IBM Corporation, Neighborhood Road, Kingston, NY 12401, 1995
1541995
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
1412011
Optical Absorption and Nonradiative Decay Mechanism of Center in Silica
G Pacchioni, G Ieranò, AM Márquez
Physical review letters 81 (2), 377, 1998
1401998
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
1172005
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
1072011
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
1051997
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
1011995
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
792013
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
782005
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
731997
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
711995
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), 041101, 2012
692012
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
682002
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
622005
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
592007
A DFT theoretical analysis of aldehyde condensation pathways onto methyllithium, lithium dimethylamide, and their aggregates
C Fressigné, J Maddaluno, A Marquez, C Giessner-Prettre
The Journal of Organic Chemistry 65 (26), 8899-8907, 2000
512000
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
491995
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
471992
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
462001
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
452013
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