Monica Calatayud-Antonino
Monica Calatayud-Antonino
Sorbonne Université
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Understanding the role of oxygen vacancies in the water gas shift reaction on ceria-supported platinum catalysts
J Vecchietti, A Bonivardi, W Xu, D Stacchiola, JJ Delgado, M Calatayud, ...
ACS catalysis 4 (6), 2088-2096, 2014
Adsorption on perfect and reduced surfaces of metal oxides
M Calatayud, A Markovits, M Menetrey, B Mguig, C Minot
Catalysis Today 85 (2-4), 125-143, 2003
Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation
MM Islam, M Calatayud, G Pacchioni
The Journal of Physical Chemistry C 115 (14), 6809-6814, 2011
Diffusion versus desorption: complex behavior of H Atoms on an oxide surface
XL Yin, M Calatayud, H Qiu, Y Wang, A Birkner, C Minot, C Wöll
ChemPhysChem 9 (2), 253-256, 2008
Static simulation of bulk and selected surfaces of anatase TiO2
A Beltran, JR Sambrano, M Calatayud, FR Sensato, J Andres
Surface science 490 (1-2), 116-124, 2001
Comparison of the reduction of metal oxide surfaces: TiO2-anatase, TiO2-rutile and SnO2-rutile
A Bouzoubaa, A Markovits, M Calatayud, C Minot
Surface Science 583 (1), 107-117, 2005
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2 (1 1 0) surfaces and the interaction with O2
FR Sensato, R Custódio, M Calatayud, A Beltrán, J Andrés, JR Sambrano, ...
Surface Science 511 (1-3), 408-420, 2002
A Systematic Density Functional Theory Study of VxOy+ and VxOY (X = 2−4, Y = 2−10) Systems
M Calatayud, J Andrés, A Beltrán
The Journal of Physical Chemistry A 105 (42), 9760-9775, 2001
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals
O Lamiel-Garcia, A Cuko, M Calatayud, F Illas, ST Bromley
Nanoscale 9 (3), 1049-1058, 2017
A theoretical analysis of adsorption and dissociation of CH3OH on the stoichiometric SnO2 (110) surface
M Calatayud, J Andrés, A Beltrán
Surface science 430 (1-3), 213-222, 1999
Modeling catalytic reduction of NO by ammonia over V2O5
M Calatayud, B Mguig, C Minot
Surface science reports 55 (6-8), 169-236, 2004
Periodic DFT Study of the Structural and Electronic Properties of Bulk CoAl2O4 Spinel
F Tielens, M Calatayud, R Franco, JM Recio, J Pérez-Ramírez, C Minot
The Journal of Physical Chemistry B 110 (2), 988-995, 2006
A theoretical study on the structure, energetics and bonding of VOx+ and VOx (x= 1–4) systems
M Calatayud, B Silvi, J Andrés, A Beltrán
Chemical physics letters 333 (6), 493-503, 2001
Effect of relaxation on structure and reactivity of anatase (1 0 0) and (0 0 1) surfaces
M Calatayud, C Minot
Surface science 552 (1-3), 169-179, 2004
Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
OA Syzgantseva, P Gonzalez-Navarrete, M Calatayud, S Bromley, ...
The Journal of Physical Chemistry C 115 (32), 15890-15899, 2011
Theoretical Study on the Molecular Mechanism for the Reaction of VO2+ with C2H4
L Gracia, JR Sambrano, VS Safont, M Calatayud, A Beltrán, J Andrés
The Journal of Physical Chemistry A 107 (17), 3107-3120, 2003
Quantum-mechanical analysis of the equation of state of anatase TiO 2
M Calatayud, P Mori-Sánchez, A Beltrán, AM Pendás, E Francisco, ...
Physical Review B 64 (18), 184113, 2001
Characterization of supported vanadium oxide species on silica: a periodic DFT investigation
MM Islam, D Costa, M Calatayud, F Tielens
The Journal of Physical Chemistry C 113 (24), 10740-10746, 2009
Stability of hydroxylated (111) and (101) surfaces of monoclinic zirconia: A combined study by DFT and infrared spectroscopy
ST Korhonen, M Calatayud, AOI Krause
The Journal of Physical Chemistry C 112 (16), 6469-6476, 2008
Revealing the surface reactivity of zirconia by periodic DFT calculations
OA Syzgantseva, M Calatayud, C Minot
The Journal of Physical Chemistry C 116 (11), 6636-6644, 2012
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