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Monica Calatayud, Ph.D.

Affiliations: 
Chemistry Université Pierre et Marie Curie, Paris, Île-de-France, France 
Area:
Theoretical Chemistry
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"Monica Calatayud"
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Parents

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Juan Andrés Bort grad student 2001 Universitat Jaume I
Armando BELTRÁN FLORS grad student 2001 Universitat Jaume I
Christian Minot post-doc 2001-2005 Université Pierre et Marie Curie

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Publications

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Taudul B, Tielens F, Calatayud M. (2023) On the Origin of Raman Activity in Anatase TiO (Nano)Materials: An Investigation of Surface and Size Effects. Nanomaterials (Basel, Switzerland). 13
Deraet X, Turek J, Alonso M, et al. (2022) 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
Ceron ML, Gómez T, Calatayud M, et al. (2020) Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides bulk and Surfaces. The Journal of Physical Chemistry. A
Kiani D, Sourav S, Taifan W, et al. (2020) 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
Chou H, Liou SY, Calatayud M. (2020) Modelling rutile TiO2nanorod growth preferences: A density functional theory study Catalysis Today
Tielens F, Gierada M, Handzlik J, et al. (2020) Characterization of amorphous silica based catalysts using DFT computational methods Catalysis Today. 354: 3-18
Vecchietti J, Lustemberg P, Fornero EL, et al. (2020) Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium Applied Catalysis B-Environmental. 277: 119103
Wei B, Tielens F, Calatayud M. (2019) Understanding the Role of Rutile TiO Surface Orientation on Molecular Hydrogen Activation. Nanomaterials (Basel, Switzerland). 9
Munarriz J, Calatayud M, Contreras-Garcia J. (2019) Valence Shell Electron Pair Repulsion Theory Revisited: An Explanation for Core Polarization. Chemistry (Weinheim An Der Bergstrasse, Germany)
Zhou Z, Calatayud M, Contreras-García J, et al. (2019) X-ray Diffraction and Theoretical Calculation-Supported Formation of Polymorphic Cocrystals Discovered through Thermal Methods: A Case Study. Journal of Pharmaceutical Sciences
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