List of works - Monica Calatayud

Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction

scientific article published on 24 January 2017

Breaking H2 with CeO2: Effect of Surface Termination

scientific article published on 27 November 2018

Can Supported Reduced Vanadium Oxides form H2 from CH3OH? A Computational Gas-Phase Mechanistic Study.

scientific article published on 29 December 2017

Cation distributions on CoAl2O4and Co2AlO4spinels: pressure and temperature effects

scientific article published in December 2008

Comment on “Imaging of the Hydrogen Subsurface Site in RutileTiO2”

scientific article published in Physical Review Letters

Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces

scientific article published on 25 March 2020

Diffusion versus Desorption: Complex Behavior of H Atoms on an Oxide Surface

scientific article published in February 2008

Fano-Liouville spectral signatures in open quantum systems ⬇️

scientific article published in Physical Review Letters

Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study

scientific article published on 2 June 2015

Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

scientific article published on 07 February 2019

Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory

scientific article published on 15 April 2016

Platinum and platinum based nanoalloys synthesized by wet chemistry

scientific article published in 2015

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

scientific article

Probing Raman enhancement in a dopamine-Ti2O4 hybrid using stretched molecular geometries

scientific article published on 06 February 2014

Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure

scientific article published on 14 November 2018

Proton ordered cubic and hexagonal periodic models of ordinary ice

scientific article published in June 2005

Quantum-mechanical analysis of the equation of state of anataseTiO2

scientific article published on 23 October 2001

Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures.

scientific article published in September 2009

Stability of formate species on beta-Ga2O3.

scientific article published on 19 January 2009

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk.

scientific article published on 20 December 2017

Theoretical study on the role of surface basicity and lewis acidity on the etherification of glycerol over alkaline earth metal oxides.

scientific article published in October 2009

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

scientific article published on 18 June 2013

Understanding iridium oxide nanoparticle surface sites by their interaction with catechol