| Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO 3 based on first principles phonon calculations TS Bjørheim, M Arrigoni, D Gryaznov, E Kotomin, J Maier Physical Chemistry Chemical Physics 17 (32), 20765-20774, 2015 | 55 | 2015 |
| First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder M Arrigoni, J Carrete, N Mingo, GKH Madsen Physical Review B 98 (11), 115205, 2018 | 49 | 2018 |
| Surface Segregation Entropy of Protons and Oxygen Vacancies in BaZrO3 TS Bjørheim, M Arrigoni, SW Saeed, E Kotomin, J Maier Chemistry of Materials 28 (5), 1363-1368, 2016 | 43 | 2016 |
| pH dependent electronic and geometric structures at the water–silica nanoparticle interface MA Brown, M Arrigoni, F Héroguel, A Beloqui Redondo, L Giordano, ... The Journal of Physical Chemistry C 118 (50), 29007-29016, 2014 | 41 | 2014 |
| Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of … M Arrigoni, GKH Madsen Computational Materials Science 156, 354-360, 2019 | 40 | 2019 |
| Evolutionary computing and machine learning for discovering of low-energy defect configurations M Arrigoni, GKH Madsen Npj Computational Materials 7 (1), 71, 2021 | 29 | 2021 |
| Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python M Arrigoni, GKH Madsen Computer Physics Communications 264, 107946, 2021 | 24 | 2021 |
| Use of site symmetry in supercell models of defective crystals: polarons in CeO 2 RA Evarestov, D Gryaznov, M Arrigoni, EA Kotomin, A Chesnokov, ... Physical Chemistry Chemical Physics 19 (12), 8340-8348, 2017 | 22 | 2017 |
| First principles study of confinement effects for oxygen vacancies in BaZrO 3 (001) ultra-thin films M Arrigoni, TS Bjørheim, E Kotomin, J Maier Physical Chemistry Chemical Physics 18 (15), 9902-9908, 2016 | 20 | 2016 |
| A comparative first-principles investigation on the defect chemistry of TiO2 anatase M Arrigoni, GKH Madsen The Journal of chemical physics 152 (4), 2020 | 13 | 2020 |
| Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts E Al‐Sayed, SP Nandan, E Tanuhadi, G Giester, M Arrigoni, GKH Madsen, ... ChemSusChem 14 (12), 2529-2536, 2021 | 10 | 2021 |
| First‐principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects M Arrigoni, EA Kotomin, J Maier Israel Journal of Chemistry 57 (6), 509-521, 2017 | 9 | 2017 |
| Confinement effects for the F center in non‐stoichiometric BaZrO3 ultrathin films M Arrigoni, E Kotomin, D Gryaznov, J Maier physica status solidi (b) 252 (1), 139-143, 2015 | 7 | 2015 |
| Large-Scale Modeling of Defects in Advanced Oxides: Oxygen Vacancies in BaZrO3 Crystals M Arrigoni, EA Kotomin, J Maier High Performance Computing in Science and Engineering’15: Transactions of …, 2016 | 2 | 2016 |
| First-principles thermodynamic study of oxygen vacancies in ABO3-type perovskites M Arrigoni | | 2017 |
