| 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 | 214 | 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 | 188 | 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 | 184 | 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 | 166 | 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 | 155 | 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 | 147 | 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 | 139 | 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 | 133 | 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 | 106 | 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 | 96 | 1999 |
| 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 | 95 | 2006 |
| Modeling catalytic reduction of NO by ammonia over V2O5 M Calatayud, B Mguig, C Minot Surface science reports 55 (6-8), 169-236, 2004 | 94 | 2004 |
| 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 | 93 | 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 | 92 | 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 | 90 | 2011 |
| 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 | 90 | 2008 |
| 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 | 88 | 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 | 88 | 2001 |
| Characterization of amorphous silica based catalysts using DFT computational methods F Tielens, M Gierada, J Handzlik, M Calatayud Catalysis Today 354, 3-18, 2020 | 87 | 2020 |
| 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 | 87 | 2012 |
