| Year |
Citation |
Score |
| 2023 |
Taudul B, Tielens F, Calatayud M. On the Origin of Raman Activity in Anatase TiO (Nano)Materials: An Investigation of Surface and Size Effects. Nanomaterials (Basel, Switzerland). 13. PMID 37368286 DOI: 10.3390/nano13121856 |
0.587 |
|
| 2022 |
Deraet X, Turek J, Alonso M, Tielens F, Weckhuysen BM, Calatayud M, De Proft F. Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36401599 DOI: 10.1002/cphc.202200785 |
0.602 |
|
| 2020 |
Ceron ML, Gómez T, Calatayud M, Cardenas C. Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides bulk and Surfaces. The Journal of Physical Chemistry. A. PMID 32162921 DOI: 10.1021/Acs.Jpca.0C00950 |
0.404 |
|
| 2020 |
Kiani D, Sourav S, Taifan W, Calatayud M, Tielens F, Wachs IE, Baltrusaitis J. Existence and Properties of Isolated Catalytic Sites on the Surface of β-Cristobalite-Supported, Doped Tungsten Oxide Catalysts (WOx/β-SiO2, Na-WOx/β-SiO2, Mn-WOx/β-SiO2) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study Acs Catalysis. 10: 4580-4592. DOI: 10.1021/Acscatal.9B05591 |
0.593 |
|
| 2020 |
Chou H, Liou SY, Calatayud M. Modelling rutile TiO2nanorod growth preferences: A density functional theory study Catalysis Today. DOI: 10.1016/J.Cattod.2020.02.007 |
0.359 |
|
| 2020 |
Tielens F, Gierada M, Handzlik J, Calatayud M. Characterization of amorphous silica based catalysts using DFT computational methods Catalysis Today. 354: 3-18. DOI: 10.1016/J.Cattod.2019.03.062 |
0.619 |
|
| 2020 |
Vecchietti J, Lustemberg P, Fornero EL, Calatayud M, Collins SE, Mohr S, Ganduglia-Pirovano MV, Libuda J, Bonivardi AL. Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium Applied Catalysis B-Environmental. 277: 119103. DOI: 10.1016/J.Apcatb.2020.119103 |
0.354 |
|
| 2019 |
Wei B, Tielens F, Calatayud M. Understanding the Role of Rutile TiO Surface Orientation on Molecular Hydrogen Activation. Nanomaterials (Basel, Switzerland). 9. PMID 31454939 DOI: 10.3390/Nano9091199 |
0.665 |
|
| 2019 |
Munarriz J, Calatayud M, Contreras-Garcia J. Valence Shell Electron Pair Repulsion Theory Revisited: An Explanation for Core Polarization. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31206860 DOI: 10.1002/Chem.201902244 |
0.312 |
|
| 2019 |
Zhou Z, Calatayud M, Contreras-García J, Li L, Tong HHY, Zheng Y. X-ray Diffraction and Theoretical Calculation-Supported Formation of Polymorphic Cocrystals Discovered through Thermal Methods: A Case Study. Journal of Pharmaceutical Sciences. PMID 31145922 DOI: 10.1016/J.Xphs.2019.05.019 |
0.317 |
|
| 2019 |
Cuko A, Bromley ST, Calatayud M. Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania. Frontiers in Chemistry. 7: 37. PMID 30792977 DOI: 10.3389/Fchem.2019.00037 |
0.397 |
|
| 2019 |
Bugnet M, Pershukov I, Matz O, Calatayud M, Epicier T. Can the environmental TEM confirm atomistic models of adsorbed molecules at surfaces of solids? Microscopy and Microanalysis. 25: 1440-1441. DOI: 10.1017/S1431927619007931 |
0.364 |
|
| 2019 |
Echeverri A, Cárdenas C, Calatayud M, Hadad CZ, Gomez T. Theoretical analysis of the adsorption of ammonia–borane and their dehydrogenation products on the (001) surface of TiC and ZrC Surface Science. 680: 95-106. DOI: 10.1016/J.Susc.2018.10.016 |
0.419 |
|
| 2019 |
Matz O, Calatayud M. H 2 Dissociation and Oxygen Vacancy Formation on Ce 2 O 3 Surfaces Topics in Catalysis. 62: 956-967. DOI: 10.1007/S11244-019-01183-0 |
0.441 |
|
| 2019 |
González-Navarrete P, Calatayud M. On the reductive hydrogenation process of gas-phase metal dioxides: H2 activation or reduction of the metal center, what is more important? Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2482-6 |
0.36 |
|
| 2018 |
Cuko A, Macià Escatllar A, Calatayud M, Bromley ST. Properties of hydrated TiO and SiO nanoclusters: dependence on size, temperature and water vapour pressure. Nanoscale. 10: 21518-21532. PMID 30427364 DOI: 10.1039/C8Nr07262K |
0.368 |
|
| 2018 |
Bentarcurt YL, Calatayud M, Klapp J, Ruette F. Periodic density functional theory study of maghemite (001) surface. Structure and electronic properties Surface Science. 677: 239-253. DOI: 10.1016/J.Susc.2018.06.005 |
0.391 |
|
| 2017 |
Gonzalez-Navarrete P, Andrés J, Calatayud M. Can Supported Reduced Vanadium Oxides Form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study. The Journal of Physical Chemistry. A. PMID 29286673 DOI: 10.1021/Acs.Jpca.7B11264 |
0.432 |
|
| 2017 |
Cuko A, Calatayud M, Bromley ST. Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk. Nanoscale. PMID 29261197 DOI: 10.1039/C7Nr05758J |
0.37 |
|
| 2017 |
Finkelstein-Shapiro D, Fournier M, Méndez-Hernández DD, Guo C, Calatayud M, Moore TA, Moore AL, Gust D, Yarger JL. Understanding iridium oxide nanoparticle surface sites by their interaction with catechol. Physical Chemistry Chemical Physics : Pccp. PMID 28604860 DOI: 10.1039/C7Cp01516J |
0.386 |
|
| 2017 |
Cerón ML, Calatayud M. Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction. Journal of Molecular Modeling. 23: 34. PMID 28120119 DOI: 10.1007/S00894-016-3183-X |
0.301 |
|
| 2017 |
Matz O, Calatayud M. Periodic DFT Study of Rutile IrO2: Surface Reactivity and Catechol Adsorption The Journal of Physical Chemistry C. 121: 13135-13143. DOI: 10.1021/Acs.Jpcc.7B01990 |
0.483 |
|
| 2017 |
Vecchietti J, Baltanás MA, Gervais C, Collins SE, Blanco G, Matz O, Calatayud M, Bonivardi A. Insights on hydride formation over cerium-gallium mixed oxides: A mechanistic study for efficient H2 dissociation Journal of Catalysis. 345: 258-269. DOI: 10.1016/J.Jcat.2016.11.029 |
0.409 |
|
| 2017 |
Cuko A, Macià A, Calatayud M, Bromley ST. Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach Computational and Theoretical Chemistry. 1102: 38-43. DOI: 10.1016/J.Comptc.2016.12.030 |
0.328 |
|
| 2017 |
Helali Z, Jedidi A, Syzgantseva OA, Calatayud M, Minot C. Scaling reducibility of metal oxides Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2130-Y |
0.58 |
|
| 2016 |
Lamiel-Garcia O, Cuko A, Calatayud M, Illas F, Bromley ST. Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals. Nanoscale. PMID 27809322 DOI: 10.1039/C6Nr05788H |
0.306 |
|
| 2016 |
Luppi E, Urdaneta I, Calatayud M. Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory. The Journal of Physical Chemistry. A. PMID 27082739 DOI: 10.1021/Acs.Jpca.6B00477 |
0.371 |
|
| 2016 |
Finkelstein-Shapiro D, Davidowski SK, Lee PB, Guo C, Holland GP, Rajh T, Gray KA, Yarger JL, Calatayud M. Direct Evidence of Chelated Geometry of Catechol on TiO2 by a Combined Solid-State NMR and DFT Study The Journal of Physical Chemistry C. 120: 23625-23630. DOI: 10.1021/Acs.Jpcc.6B08041 |
0.383 |
|
| 2016 |
Riffet V, Contreras-Garclá J, Carrasco J, Calatayud M. Alkali Ion Incorporation into V2O5: A Noncovalent Interactions Analysis Journal of Physical Chemistry C. 120: 4259-4265. DOI: 10.1021/Acs.Jpcc.5B11600 |
0.336 |
|
| 2015 |
Salzemann C, Kameche F, Ngo AT, Andreazza P, Calatayud M, Petit C. Platinum and platinum based nanoalloys synthesized by wet chemistry. Faraday Discussions. PMID 25925553 DOI: 10.1039/C5Fd00002E |
0.3 |
|
| 2015 |
Tranca DC, Keil FJ, Tranca I, Calatayud M, Dzwigaj S, Trejda M, Tielens F. Methanol oxidation to formaldehyde on VSiBEA zeolite: A combined DFT/vdW/transition path sampling and experimental study Journal of Physical Chemistry C. 119: 13619-13631. DOI: 10.1021/Acs.Jpcc.5B01911 |
0.605 |
|
| 2015 |
Li A, Piquemal JP, Richardi J, Calatayud M. Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study Surface Science. DOI: 10.1016/J.Susc.2015.06.009 |
0.437 |
|
| 2015 |
Vilé G, Dähler P, Vecchietti J, Baltanás M, Collins S, Calatayud M, Bonivardi A, Pérez-Ramírez J. Promoted ceria catalysts for alkyne semi-hydrogenation Journal of Catalysis. 324: 69-78. DOI: 10.1016/J.Jcat.2015.01.020 |
0.377 |
|
| 2015 |
Causà M, D'Amore M, Gentile F, Menendez M, Calatayud M. Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects Computational and Theoretical Chemistry. 1053: 315-321. DOI: 10.1016/J.Comptc.2014.11.001 |
0.386 |
|
| 2015 |
Boto RA, Contreras-García J, Calatayud M. The role of dispersion forces in metal-supported self-assembled monolayers Computational and Theoretical Chemistry. 1053: 322-327. DOI: 10.1016/J.Comptc.2014.10.015 |
0.381 |
|
| 2014 |
Urdaneta I, Pilmé J, Keller A, Atabek O, Tarakeshwar P, Mujica V, Calatayud M. Probing Raman enhancement in a dopamine-Ti2O4 hybrid using stretched molecular geometries. The Journal of Physical Chemistry. A. 118: 1196-202. PMID 24456493 DOI: 10.1021/Jp410781Y |
0.342 |
|
| 2014 |
Urdaneta I, Keller A, Atabek O, Palma JL, Finkelstein-Shapiro D, Tarakeshwar P, Mujica V, Calatayud M. Dopamine adsorption on TiO2 anatase surfaces Journal of Physical Chemistry C. 118: 20688-20693. DOI: 10.1021/Jp506156E |
0.404 |
|
| 2014 |
Helali Z, Calatayud M, Minot C. Novel delta-Ta2O5 structure obtained from DFT calculations Journal of Physical Chemistry C. 118: 13652-13658. DOI: 10.1021/Jp503088H |
0.562 |
|
| 2014 |
Aguilera-Porta N, Calatayud M, Salzemann C, Petit C. Understanding how in situ generated hydrogen controls the morphology of platinum nanoparticles Journal of Physical Chemistry C. 118: 9290-9298. DOI: 10.1021/Jp502174B |
0.321 |
|
| 2014 |
Tarakeshwar P, Palma JL, Finkelstein-Shapiro D, Keller A, Urdaneta I, Calatayud M, Atabek O, Mujica V. SERS as a probe of charge-transfer pathways in hybrid dye/molecule-metal oxide complexes Journal of Physical Chemistry C. 118: 3774-3782. DOI: 10.1021/Jp410725W |
0.367 |
|
| 2014 |
Vecchietti J, Bonivardi A, Xu W, Stacchiola D, Delgado JJ, Calatayud M, Collins SE. Understanding the role of oxygen vacancies in the water gas shift reaction on ceria-supported platinum catalysts Acs Catalysis. 4: 2088-2096. DOI: 10.1021/Cs500323U |
0.37 |
|
| 2013 |
González-Navarrete P, Calatayud M, Andrés J, Ruipérez F, Roca-Sanjuán D. Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf). The Journal of Physical Chemistry. A. 117: 5354-64. PMID 23706045 DOI: 10.1021/Jp4033589 |
0.387 |
|
| 2013 |
Lewandowska AE, Calatayud M, Tielens F, Bañares MA. Hydration dynamics for vanadia/titania catalysts at high loading: A combined theoretical and experimental study Journal of Physical Chemistry C. 117: 25535-25544. DOI: 10.1021/Jp408836D |
0.633 |
|
| 2013 |
Vecchietti J, Collins S, Xu W, Barrio L, Stacchiola D, Calatayud M, Tielens F, Delgado JJ, Bonivardi A. Surface reduction mechanism of cerium-gallium mixed oxides with enhanced redox properties Journal of Physical Chemistry C. 117: 8822-8831. DOI: 10.1021/Jp400285B |
0.639 |
|
| 2012 |
Rojas E, Calatayud M, Bañares MA, Guerrero-Pérez MO. Theoretical and experimental study of light hydrocarbon ammoxidation and oxidative dehydrogenation on (110)-VSbO 4 surfaces Journal of Physical Chemistry C. 116: 9132-9141. DOI: 10.1021/Jp3017437 |
0.439 |
|
| 2012 |
Syzgantseva OA, Calatayud M, Minot C. Revealing the surface reactivity of zirconia by periodic DFT calculations Journal of Physical Chemistry C. 116: 6636-6644. DOI: 10.1021/Jp209898Q |
0.615 |
|
| 2012 |
Quaino P, Syzgantseva O, Siffert L, Tielens F, Minot C, Calatayud M. Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study Chemical Physics Letters. 519: 69-72. DOI: 10.1016/J.Cplett.2011.11.022 |
0.708 |
|
| 2011 |
Syzgantseva OA, Gonzalez-Navarrete P, Calatayud M, Bromley S, Minot C. Theoretical investigation of the hydrogenation of (TiO2) N clusters (N = 1-10) Journal of Physical Chemistry C. 115: 15890-15899. DOI: 10.1021/Jp2050349 |
0.57 |
|
| 2011 |
Lewandowska AE, Calatayud M, Tielens F, Bañares MA. Dynamics of hydration in vanadia-titania catalysts at low loading: A theoretical and experimental study Journal of Physical Chemistry C. 115: 24133-24142. DOI: 10.1021/Jp204726B |
0.608 |
|
| 2011 |
Islam MM, Calatayud M, Pacchioni G. Hydrogen adsorption and diffusion on the anatase TiO 2(101) surface: A first-principles investigation Journal of Physical Chemistry C. 115: 6809-6814. DOI: 10.1021/Jp200408V |
0.398 |
|
| 2011 |
Almeida AR, Calatayud M, Tielens F, Moulijn JA, Mul G. Combined ATR-FTIR and DFT study of cyclohexanone adsorption on hydrated TiO2 anatase surfaces Journal of Physical Chemistry C. 115: 14164-14172. DOI: 10.1021/Jp1122129 |
0.64 |
|
| 2011 |
Syzgantseva O, Calatayud M, Minot C. Theoretical study of H2 dissociation on a ZrO2 cluster Chemical Physics Letters. 503: 12-17. DOI: 10.1016/J.Cplett.2010.11.005 |
0.524 |
|
| 2011 |
Tielens F, Calatayud M. The synergistic power of theory and experiment in the field of catalysis Catalysis Today. 177: 1-2. DOI: 10.1016/J.Cattod.2011.08.026 |
0.525 |
|
| 2011 |
Calatayud M, Tielens F. Exploring Metal Oxides: A Theoretical Approach Catalysis in Electrochemistry: From Fundamentals to Strategies For Fuel Cell Development. 375-426. DOI: 10.1002/9780470929421.ch11 |
0.528 |
|
| 2010 |
González-Navarrete P, Gracia L, Calatayud M, Andrés J. Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster. Journal of Computational Chemistry. 31: 2493-501. PMID 20652991 DOI: 10.1002/Jcc.21543 |
0.364 |
|
| 2010 |
Calatayud M, Yin XL, Qiu H, Wang Y, Birkner A, Minot C, Wöll Ch. Comment on "Imaging of the hydrogen subsurface site in rutile TiO2". Physical Review Letters. 104: 119603; author reply. PMID 20366513 DOI: 10.1103/Physrevlett.104.119603 |
0.512 |
|
| 2010 |
González-Navarrete P, Gracia L, Calatayud M, Andrés J. Unraveling the mechanisms of the selective oxidation of methanol to formaldehyde in vanadia supported on titania catalyst Journal of Physical Chemistry C. 114: 6039-6046. DOI: 10.1021/Jp911528Q |
0.392 |
|
| 2010 |
Syzgantseva O, Calatayud M, Minot C. Hydrogen adsorption on monoclinic (1̄11) and (1̄01) ZrO 2 surfaces: A periodic ab initio study Journal of Physical Chemistry C. 114: 11918-11923. DOI: 10.1021/Jp103463S |
0.614 |
|
| 2010 |
Rojas E, Calatayud M, Guerrero-Pérez MO, Bañares MA. Correlation between theoretical and experimental investigations of the ammonia adsorption process on the (1 1 0)-VSbO4 surface Catalysis Today. 158: 178-185. DOI: 10.1016/J.Cattod.2010.03.071 |
0.442 |
|
| 2010 |
Calatayud M. Ethylene glycol interaction on alkaline earth oxides: A periodic DFT study Catalysis Today. 152: 88-92. DOI: 10.1016/J.Cattod.2009.08.011 |
0.419 |
|
| 2009 |
Calatayud M, Ruppert AM, Weckhuysen BM. Theoretical study on the role of surface basicity and lewis acidity on the etherification of glycerol over alkaline earth metal oxides. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10864-70. PMID 19760708 DOI: 10.1002/Chem.200900487 |
0.49 |
|
| 2009 |
Tielens F, Humblot V, Pradier CM, Calatayud M, Illas F. Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 9980-5. PMID 19630387 DOI: 10.1021/La901127G |
0.54 |
|
| 2009 |
Calatayud M, Collins SE, Baltanás MA, Bonivardi AL. Stability of formate species on beta-Ga2O3. Physical Chemistry Chemical Physics : Pccp. 11: 1397-405. PMID 19224041 DOI: 10.1039/B800519B |
0.414 |
|
| 2009 |
Markovits A, Calatayud M, Femandez S, Minot C. Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(11O) Surface Aip Conference Proceedings. 1102: 273-279. DOI: 10.1063/1.3108385 |
0.686 |
|
| 2009 |
Islam MM, Costa D, Calatayud M, Tielens F. Characterization of supported vanadium oxide species on silica: a periodic DFT investigation Journal of Physical Chemistry C. 113: 10740-10746. DOI: 10.1021/Jp902818M |
0.639 |
|
| 2009 |
Calatayud M, Minot C. Is there a nanosize for the activity of tiO2 compounds? Journal of Physical Chemistry C. 113: 12186-12194. DOI: 10.1021/Jp901465Q |
0.607 |
|
| 2009 |
Markovits A, Calatayud M, Minot C. Preface to special issue "Recent Advances in the Theoretical Understanding of Catalysis" Journal of Molecular Structure: Theochem. 903: 1-3. DOI: 10.1016/J.Theochem.2009.03.008 |
0.629 |
|
| 2009 |
Tielens F, Calatayud M, Franco R, Recio JM, Pérez-Ramírez J, Minot C. Theoretical investigation of the inversion parameter in Co3 - sAlsO4 (s = 0-3) spinel structures Solid State Ionics. 180: 1011-1016. DOI: 10.1016/J.Ssi.2009.03.023 |
0.66 |
|
| 2009 |
Tielens F, Calatayud M, Dzwigaj S, Che M. What do vanadium framework sites look like in redox model silicate zeolites? Microporous and Mesoporous Materials. 119: 137-143. DOI: 10.1016/J.Micromeso.2008.10.007 |
0.625 |
|
| 2008 |
Yin XL, Calatayud M, Qiu H, Wang Y, Birkner A, Minot C, Wöll Ch. Diffusion versus desorption: complex behavior of H atoms on an oxide surface. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 253-6. PMID 18219659 DOI: 10.1002/Cphc.200700612 |
0.546 |
|
| 2008 |
Franco R, Tielens F, Calatayud M, Recio JM. Cation distributions on CoAl2O4 and Co 2AlO4 spinels: Pressure and temperature effects High Pressure Research. 28: 521-524. DOI: 10.1080/08957950802489577 |
0.598 |
|
| 2008 |
Korhonen ST, Calatayud M, Outi I Krause A. Structure and stability of formates and carbonates on monoclinic zirconia: A combined study by density functional theory and infrared spectroscopy Journal of Physical Chemistry C. 112: 16096-16102. DOI: 10.1021/Jp803353V |
0.412 |
|
| 2008 |
Calatayud M, Maldonado L, Minot C. Reactivity of (TiO2)N clusters (N = 1-10): probing gas-phase acidity and basicity properties Journal of Physical Chemistry C. 112: 16087-16095. DOI: 10.1021/Jp802851Q |
0.555 |
|
| 2008 |
Korhonen ST, Calatayud M, Krause AOI. Stability of hydroxylated (1̄11) and (1̄01) surfaces of monoclinic zirconia: A combined study by DFT and infrared spectroscopy Journal of Physical Chemistry C. 112: 6469-6476. DOI: 10.1021/Jp8008546 |
0.434 |
|
| 2008 |
Calatayud M, Tielens F, De Proft F. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices Chemical Physics Letters. 456: 59-63. DOI: 10.1016/J.Cplett.2008.03.007 |
0.622 |
|
| 2008 |
Gracia L, González-Navarrete P, Calatayud M, Andrés J. A DFT study of methanol dissociation on isolated vanadate groups Catalysis Today. 139: 214-220. DOI: 10.1016/J.Cattod.2008.05.033 |
0.433 |
|
| 2008 |
Lewandowska AE, Calatayud M, Lozano-Diz E, Minot C, Bañares MA. Combining theoretical description with experimental in situ studies on the effect of alkali additives on the structure and reactivity of vanadium oxide supported catalysts Catalysis Today. 139: 209-213. DOI: 10.1016/J.Cattod.2008.04.049 |
0.609 |
|
| 2007 |
Calatayud M, Minot C. Effect of alkali doping on a V2O5/TiO2 catalyst from periodic DFT calculations Journal of Physical Chemistry C. 111: 6411-6417. DOI: 10.1021/Jp068373V |
0.583 |
|
| 2007 |
Si-Ahmed H, Calatayud M, Minot C, Diz EL, Lewandowska AE, Bañares MA. Combining theoretical description with experimental in situ studies on the effect of potassium on the structure and reactivity of titania-supported vanadium oxide catalyst Catalysis Today. 126: 96-102. DOI: 10.1016/J.Cattod.2007.03.003 |
0.61 |
|
| 2006 |
Tielens F, Calatayud M, Franco R, Recio JM, Pérez-Ramírez J, Minot C. Periodic DFT study of the structural and electronic properties of bulk CoAl2O4 spinel. The Journal of Physical Chemistry. B. 110: 988-95. PMID 16471633 DOI: 10.1021/Jp053375L |
0.688 |
|
| 2006 |
Markovits A, Mguig B, Calatayud M, Minot C. Spin localization for NO adsorption on surface O atoms of metal oxides Catalysis Today. 113: 201-207. DOI: 10.1016/J.Cattod.2005.11.081 |
0.729 |
|
| 2006 |
Calatayud M, Minot C. Reactivity of the V2O5-TiO2-anatase catalyst: Role of the oxygen sites Topics in Catalysis. 41: 17-26. DOI: 10.1007/S11244-006-0090-X |
0.59 |
|
| 2005 |
Gracia L, Calatayud M, Andrés J, Minot C, Salmeron M. Migration of the subsurface C impurity in Pd(111) Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.033407 |
0.447 |
|
| 2005 |
Bouzoubaa A, Markovits A, Calatayud M, Minot C. Comparison of the reduction of metal oxide surfaces: TiO 2-anatase, TiO2-rutile and SnO2-rutile Surface Science. 583: 107-117. DOI: 10.1016/J.Susc.2005.03.029 |
0.739 |
|
| 2005 |
Tielens F, Calatayud M, Beltrán A, Minot C, Andrés J. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study Journal of Electroanalytical Chemistry. 581: 216-223. DOI: 10.1016/J.Jelechem.2005.04.009 |
0.678 |
|
| 2005 |
Casassa S, Calatayud M, Doll K, Minot C, Pisani C. Proton ordered cubic and hexagonal periodic models of ordinary ice Chemical Physics Letters. 409: 110-117. DOI: 10.1016/J.Cplett.2005.04.068 |
0.518 |
|
| 2005 |
Calatayud M, Mguig B, Minot C. A DFT study on the hydrated V2O5-TiO 2-anatase catalyst: Stability of monomeric species Theoretical Chemistry Accounts. 114: 29-37. DOI: 10.1007/S00214-005-0640-5 |
0.554 |
|
| 2004 |
Calatayud M, Minot C. Reactivity of the oxygen sites in the V2O5/TiO 2 anatase catalyst Journal of Physical Chemistry B. 108: 15679-15685. DOI: 10.1021/Jp048086W |
0.548 |
|
| 2004 |
Mguig B, Calatayud M, Minot C. CO oxidation over anatase TiO 2-(001) Journal of Molecular Structure: Theochem. 709: 73-78. DOI: 10.1016/J.Theochem.2003.09.015 |
0.616 |
|
| 2004 |
Calatayud M, Markovits A, Minot C. Restoring the band gap of metal oxide surfaces by redox adsorption Journal of Molecular Structure: Theochem. 709: 87-96. DOI: 10.1016/J.Theochem.2003.09.014 |
0.739 |
|
| 2004 |
Calatayud M, Minot C. Effect of relaxation on structure and reactivity of anatase (1 0 0) and (0 0 1) surfaces Surface Science. 552: 169-179. DOI: 10.1016/J.Susc.2004.01.036 |
0.586 |
|
| 2004 |
Calatayud M, Mguig B, Minot C. Modeling catalytic reduction of NO by ammonia over V2O 5 Surface Science Reports. 55: 169-236. DOI: 10.1016/J.Surfrep.2004.05.002 |
0.597 |
|
| 2004 |
Calatayud M, Markovits A, Minot C. Electron-count control on adsorption upon reducible and irreducible clean metal-oxide surfaces Catalysis Today. 89: 269-278. DOI: 10.1016/J.Cattod.2003.12.015 |
0.731 |
|
| 2003 |
Mguig B, Calatayud M, Minot C. Theoretical investigation of NO oxidation over TiO2-anatase Surface Review and Letters. 10: 175-182. DOI: 10.1142/S0218625X03005281 |
0.613 |
|
| 2003 |
Calatayud M, Markovits A, Menetrey M, Mguig B, Minot C. Adsorption on perfect and reduced surfaces of metal oxides Catalysis Today. 85: 125-143. DOI: 10.1016/S0920-5861(03)00381-X |
0.738 |
|
| 2003 |
Calatayud M, Mguig B, Minot C. A periodic model for the V2O5-TiO2 (anatase) catalyst. Stability of dimeric species Surface Science. 526: 297-308. DOI: 10.1016/S0039-6028(02)02673-0 |
0.613 |
|
| 2003 |
Calatayud M, Courmier D, Minot C. Ionization of HCl and HF in ice: A periodic DFT study Chemical Physics Letters. 369: 287-292. DOI: 10.1016/S0009-2614(02)02016-X |
0.517 |
|
| 2002 |
Sensato FR, Custódio R, Calatayud M, Beltrán A, Andrés J, Sambrano JR, Longo E. Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(1 1 0) surfaces and the interaction with O2 Surface Science. 511: 408-420. DOI: 10.1016/S0039-6028(02)01542-X |
0.456 |
|
| 2002 |
Calatayud M, Berski S, Beltran A, Andrés J. An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy +/vxoy (x = 1, 2, y = 1-5) clusters Theoretical Chemistry Accounts. 108: 12-20. DOI: 10.1007/S00214-002-0350-1 |
0.341 |
|
| 2001 |
Calatayud M, Andrés J, Beltrán A. A systematic density functional theory study of VxOy + and VxOy (X = 2-4, Y = 2-10) systems Journal of Physical Chemistry A. 105: 9760-9775. DOI: 10.1021/Jp011535X |
0.369 |
|
| 2001 |
Beltrán A, Sambrano JR, Calatayud M, Sensato FR, Andrés J. Static simulation of bulk and selected surfaces of anatase TiO2 Surface Science. 490: 116-124. DOI: 10.1016/S0039-6028(01)01230-4 |
0.408 |
|
| 2001 |
Beltrán A, Andrés J, Calatayud M, Martins JBL. Theoretical study of ZnO (1 0 1 0) and Cu/ZnO (1 0 1 0) surfaces Chemical Physics Letters. 338: 224-230. DOI: 10.1016/S0009-2614(01)00238-X |
0.422 |
|
| 2001 |
Calatayud M, Silvi B, Andrés J, Beltrán A. A theoretical study on the structure, energetics and bonding of VOx + and VOx ( x =1-4) systems Chemical Physics Letters. 333: 493-503. DOI: 10.1016/S0009-2614(00)01287-2 |
0.327 |
|
| 2001 |
Calatayud M, Andrés J, Beltrán A, Silvi B. The hierarchy of localization basins: A tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VO+ x (x = 1-4) systems Theoretical Chemistry Accounts. 105: 299-308. DOI: 10.1007/S002140000241 |
0.323 |
|
| 1999 |
Calatayud M, Andrés J, Beltrán A. Theoretical analysis of adsorption and dissociation of CH3OH on the stoichiometric SnO2(110) surface Surface Science. 430: 213-222. DOI: 10.1016/S0039-6028(99)00507-5 |
0.414 |
|
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