Antonio M. Marquez
Cited by
Cited by
hondo 95.3 from CHEM-Station
M Dupuis, A Marquez, ER Davidson
IBM Corporation, Neighborhood Road, Kingston, NY 12401, 1995
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
Optical Absorption and Nonradiative Decay Mechanism of Center in Silica
G Pacchioni, G Ieranò, AM Márquez
Physical review letters 81 (2), 377, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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