| Tuning LDA+ U for electron localization and structure at oxygen vacancies in ceria CWM Castleton, J Kullgren, K Hermansson The Journal of chemical physics 127 (24), 2007 | 412 | 2007 |
| Dedoping of lead halide perovskites incorporating monovalent cations M Abdi-Jalebi, M Pazoki, B Philippe, MI Dar, M Alsari, A Sadhanala, ... Acs Nano 12 (7), 7301-7311, 2018 | 113 | 2018 |
| B3LYP calculations of cerium oxides J Kullgren, CWM Castleton, C Müller, DM Ramo, K Hermansson The Journal of chemical physics 132 (5), 2010 | 87 | 2010 |
| Initial steps in PEO decomposition on a Li metal electrode A Mirsakiyeva, M Ebadi, CM Araujo, D Brandell, P Broqvist, J Kullgren The Journal of Physical Chemistry C 123 (37), 22851-22857, 2019 | 78 | 2019 |
| Water splitting and the band edge positions of TiO2 P Deak, J Kullgren, B Aradi, T Frauenheim, L Kavan Electrochimica Acta 199, 27-34, 2016 | 78 | 2016 |
| Supercharged low-temperature oxygen storage capacity of ceria at the nanoscale J Kullgren, K Hermansson, P Broqvist The journal of physical chemistry letters 4 (4), 604-608, 2013 | 69 | 2013 |
| Oxygen Vacancies versus Fluorine at : A Case of Mistaken Identity? J Kullgren, MJ Wolf, CWM Castleton, P Mitev, WJ Briels, K Hermansson Physical review letters 112 (15), 156102, 2014 | 60 | 2014 |
| Photoinduced Stark Effects and Mechanism of Ion Displacement in Perovskite Solar Cell Materials TE Meysam Pazoki, T. Jesper Jacobsson,Jolla Kullgren, Erik M. J. Johansson ... ACS Nano 11, 2823, 2017 | 57 | 2017 |
| Many competing ceria (110) oxygen vacancy structures: From small to large supercells J Kullgren, K Hermansson, C Castleton The Journal of Chemical Physics 137 (4), 2012 | 54 | 2012 |
| An SCC-DFTB repulsive potential for various ZnO polymorphs and the ZnO–water system M Hellström, K Jorner, M Bryngelsson, SE Huber, J Kullgren, ... The Journal of Physical Chemistry C 117 (33), 17004-17015, 2013 | 53 | 2013 |
| Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption J Kullgren, B Aradi, T Frauenheim, L Kavan, P Deak The Journal of Physical Chemistry C 119 (38), 21952-21958, 2015 | 52 | 2015 |
| Vacancy dipole interactions and the correlation with monovalent cation dependent ion movement in lead halide perovskite solar cell materials M Pazoki, MJ Wolf, T Edvinsson, J Kullgren Nano Energy 38, 537-543, 2017 | 51 | 2017 |
| Polarons and oxygen vacancies at the surface of anatase TiO2 P Deák, J Kullgren, T Frauenheim physica status solidi (RRL)–Rapid Research Letters 8 (6), 583-586, 2014 | 49 | 2014 |
| Photoinduced Adsorption and Oxidation of SO2 on Anatase TiO2(101) D Langhammer, J Kullgren, L Österlund Journal of the American Chemical Society 142 (52), 21767-21774, 2020 | 48 | 2020 |
| Benchmarking Density Functional Theory Functionals for Polarons in Oxides: Properties of CeO2 CWM Castleton, A Lee, J Kullgren The Journal of Physical Chemistry C 123 (9), 5164-5175, 2019 | 45 | 2019 |
| Phonon-assisted hot carrier generation in plasmonic semiconductor systems Y Hattori, J Meng, K Zheng, A Meier de Andrade, J Kullgren, P Broqvist, ... Nano letters 21 (2), 1083-1089, 2021 | 44 | 2021 |
| Degradation Mechanisms in Li2VO2F Li-Rich Disordered Rock-Salt Cathodes I Kallquist, AJ Naylor, C Baur, J Chable, J Kullgren, M Fichtner, K Edstrom, ... Chemistry of Materials 31 (16), 6084-6096, 2019 | 39 | 2019 |
| SOx on ceria from adsorbed SO2 Z Lu, C Müller, Z Yang, K Hermansson, J Kullgren The Journal of chemical physics 134 (18), 2011 | 38 | 2011 |
| Photon energy-dependent hysteresis effects in lead halide perovskite materials M Pazoki, TJ Jacobsson, SHT Cruz, MB Johansson, R Imani, J Kullgren, ... The Journal of Physical Chemistry C 121 (47), 26180-26187, 2017 | 33 | 2017 |
| Electronic structure of organic–inorganic lanthanide iodide perovskite solar cell materials M Pazoki, A Röckert, MJ Wolf, R Imani, T Edvinsson, J Kullgren Journal of Materials Chemistry A 5 (44), 23131-23138, 2017 | 33 | 2017 |
