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List of works by Xavier Aparicio-Anglès

A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3.

scientific article published on December 2016

A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes.

scientific article published on 17 May 2017

Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

scientific article published on July 2016

Computational study of the mixed B-site perovskite SmBxCo1-xO3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes

scientific article published on 01 May 2019

Counterintuitive Adsorption of [PW11O39]7- on Au(100).

scientific article published on 15 March 2017

Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules

Endohedral Metallofullerenes Containing Lanthanides: A Robust Yet Simple Computational Approach

Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes

Theoretical view on the origin and implications of structural distortions in polyoxometalates

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

scientific article published on 11 July 2011

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