DFT+ U study of the structures and properties of the actinide dioxides JT Pegg, X Aparicio-Angles, M Storr, NH de Leeuw Journal of Nuclear Materials 492, 269-278, 2017 | 109 | 2017 |
Structural and electrochemical property correlations of metallic nitride endohedral metallofullerenes MN Chaur, X Aparicio-Angles, BQ Mercado, B Elliott, A Rodríguez-Fortea, ... The Journal of Physical Chemistry C 114 (30), 13003-13009, 2010 | 60 | 2010 |
Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW 12 O 40] 4− on Ag (100) X Aparicio-Angles, P Miró, A Clotet, C Bo, JM Poblet Chemical Science 3 (6), 2020-2027, 2012 | 38 | 2012 |
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells E Olsson, X Aparicio-Anglès, NH de Leeuw The Journal of Chemical Physics 145 (1), 2016 | 35 | 2016 |
Gadolinium-vacancy clusters in the (111) surface of gadolinium-doped ceria: a density functional theory study X Aparicio-Angles, A Roldan, NH de Leeuw Chemistry of Materials 27 (23), 7910-7917, 2015 | 30 | 2015 |
Counterintuitive Adsorption of [PW11O39]7– on Au(100) Z Lang, X Aparicio-Angles, I Weinstock, A Clotet, JM Poblet Inorganic Chemistry 56 (7), 3961-3969, 2017 | 24 | 2017 |
Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW 12 O 40] 4− on Ag (111) X Aparicio-Anglès, A Clotet, C Bo, JM Poblet Physical Chemistry Chemical Physics 13 (33), 15143-15147, 2011 | 24 | 2011 |
Computational study of the mixed B-site perovskite SmB x Co 1− x O 3− d (B= Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes E Olsson, J Cottom, X Aparicio-Angles, NH de Leeuw Physical Chemistry Chemical Physics 21 (18), 9407-9418, 2019 | 21 | 2019 |
A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm 1− x A x CoO 3 and Sm 1− x A x CoO 3− x/2 (A= Ba 2+, Ca 2+, Sr 2+, and x= 0.25 … E Olsson, X Aparicio-Angles, NH de Leeuw Physical Chemistry Chemical Physics 19 (21), 13960-13969, 2017 | 20 | 2017 |
Endohedral metallofullerenes containing lanthanides: a robust yet simple computational approach X Aparicio-Angles, N Alegret, A Clotet, A Rodriguez-Fortea, JM Poblet The Journal of Physical Chemistry C 117 (24), 12916-12921, 2013 | 18 | 2013 |
CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study A Cadi-Essadek, A Roldan, X Aparicio-Anglès, NH De Leeuw The Journal of Physical Chemistry C 122 (34), 19463-19472, 2018 | 17 | 2018 |
A DFT+ U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3 E Olsson, X Aparicio-Anglès, NH de Leeuw The Journal of chemical physics 145 (22), 2016 | 17 | 2016 |
Combined density functional theory and molecular dynamics study of Sm 0.75 A 0.25 Co 1− x Mn x O 2.88 (A= Ca, Sr; x= 0.125, 0.25) cathode material for next generation solid … E Olsson, J Cottom, X Aparicio-Anglès, NH de Leeuw Physical Chemistry Chemical Physics 22 (2), 692-699, 2020 | 14 | 2020 |
Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules N Alegret, M Mulet-Gas, X Aparicio-Angles, A Rodriguez-Fortea, ... Comptes Rendus. Chimie 15 (2-3), 152-158, 2012 | 13 | 2012 |
Modeling of complex interfaces: Gadolinium‐doped ceria in contact with yttria‐stabilized zirconia X Aparicio‐Anglès, NH Leeuw Journal of the American Ceramic Society, 2017 | 9 | 2017 |
Theoretical view on the origin and implications of structural distortions in polyoxometalates X López, L Vilà-Nadal, X Aparicio-Anglès, JM Poblet Physics Procedia 8, 94-103, 2010 | 2 | 2010 |
Counterintuitive Adsorption of [PW11O39] 7-on Au (100) JM Poblet, Z Lang, X Aparicio-Anglès, I Weinstock, A Clotet | | 2017 |
Molecular Dynamic Study of Gadolinium-Doped Ceria and Yttria Stabilized Zirconia Grain Boundaries X Aparicio Angles, NH de Leeuw Electrochemical Society Meeting Abstracts 229, 411-411, 2016 | | 2016 |
Computational modelling of polyoxometalates adsorbed on metallic surfaces X Aparicio Anglès Universitat Rovira i Virgili, 2013 | | 2013 |
Structure and Properties of IPR and Non-IPR Endohedral Metallofullerenes A Rodríguez-Fortea, N Alegret, X Aparicio-Anglès, M Mulet, JM Poblet ECS Meeting Abstracts, 1781, 2011 | | 2011 |