Items where authors include "Aparicio-Anglès, X"

Article

Olsson, E, Cottom, J, Aparicio-Anglès, X et al. (1 more author) (2020) Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell. Physical Chemistry Chemical Physics, 22 (2). pp. 692-699. ISSN 1463-9076

Olsson, E, Cottom, J, Aparicio-Anglès, X et al. (1 more author) (2019) Computational study of the mixed B-site perovskite SmBxCo1−xO3−d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes. Physical Chemistry Chemical Physics, 21 (18). pp. 9407-9418. ISSN 1463-9076

Cadi-Essadek, A, Roldan, A, Aparicio-Anglès, X et al. (1 more author) (2018) CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study. The Journal of Physical Chemistry C, 122 (34). pp. 19463-19472. ISSN 1932-7447

Pegg, JT, Aparicio-Anglès, X, Storr, M et al. (1 more author) (2017) DFT+U study of the structures and properties of the actinide dioxides. Journal of Nuclear Materials, 492. pp. 269-278. ISSN 0022-3115

Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Modeling of complex interfaces: Gadolinium‐doped ceria in contact with yttria‐stabilized zirconia. Journal of the American Ceramic Society, 100 (7). pp. 3329-3339. ISSN 0002-7820

Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) 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. Physical Chemistry Chemical Physics, 19 (21). pp. 13960-13969. ISSN 1463-9076

Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. The Journal of Chemical Physics, 145 (22). 224704. ISSN 0021-9606

Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Publisher’s Note: “Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells” [J. Chem. Phys. 145, 014703 (2016)]. The Journal of Chemical Physics, 145 (19). 199901. ISSN 0021-9606

Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells. The Journal of Chemical Physics, 145 (1). 014703. ISSN 0021-9606