| Stretched or noded orbital densities and self-interaction correction in density functional theory C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ... The Journal of Chemical Physics 150 (17), 2019 | 68 | 2019 |
| Fermi‐Löwdin orbital self‐interaction corrected density functional theory: Ionization potentials and enthalpies of formation S Schwalbe, T Hahn, S Liebing, K Trepte, J Kortus Journal of computational chemistry 39 (29), 2463-2471, 2018 | 52 | 2018 |
| Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings RP Joshi, K Trepte, KPK Withanage, K Sharkas, Y Yamamoto, L Basurto, ... The Journal of Chemical Physics 149 (16), 2018 | 44 | 2018 |
| Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation K Sharkas, L Li, K Trepte, KPK Withanage, RP Joshi, RR Zope, T Baruah, ... The Journal of Physical Chemistry A 122 (48), 9307-9315, 2018 | 41 | 2018 |
| Electronic and magnetic properties of DUT-8 (Ni) K Trepte, S Schwalbe, G Seifert Physical Chemistry Chemical Physics 17 (26), 17122-17129, 2015 | 35 | 2015 |
| PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction S Schwalbe, L Fiedler, J Kraus, J Kortus, K Trepte, S Lehtola The Journal of Chemical Physics 153 (8), 2020 | 34 | 2020 |
| Interpretation and Automatic Generation of Fermi‐Orbital Descriptors S Schwalbe, K Trepte, L Fiedler, AI Johnson, J Kraus, T Hahn, JE Peralta, ... Journal of Computational Chemistry 40 (32), 2843-2857, 2019 | 33 | 2019 |
| On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method KPK Withanage, K Trepte, JE Peralta, T Baruah, R Zope, KA Jackson Journal of chemical theory and computation 14 (8), 4122-4128, 2018 | 30 | 2018 |
| The origin of the measured chemical shift of 129 Xe in UiO-66 and UiO-67 revealed by DFT investigations K Trepte, J Schaber, S Schwalbe, F Drache, I Senkovska, S Kaskel, ... Physical Chemistry Chemical Physics 19 (15), 10020-10027, 2017 | 30 | 2017 |
| Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction K Trepte, S Schwalbe, T Hahn, J Kortus, DY Kao, Y Yamamoto, T Baruah, ... Journal of Computational Chemistry 40 (6), 820-825, 2019 | 28 | 2019 |
| Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8 (M 1, M 2)(with M i= V,…, Cu) S Schwalbe, K Trepte, G Seifert, J Kortus Physical Chemistry Chemical Physics 18 (11), 8075-8080, 2016 | 28 | 2016 |
| Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction KA Jackson, JE Peralta, RP Joshi, KP Withanage, K Trepte, K Sharkas, ... Journal of Physics: Conference Series 1290 (1), 012002, 2019 | 27 | 2019 |
| MCML: combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation K Brown, Y Maimaiti, K Trepte, T Bligaard, J Voss Journal of Computational Chemistry 42 (28), 2004-2013, 2021 | 17 | 2021 |
| Application of self-interaction corrected density functional theory to early, middle, and late transition states L Li, K Trepte, KA Jackson, JK Johnson The Journal of Physical Chemistry A 124 (40), 8223-8234, 2020 | 15 | 2020 |
| Electronic and magnetic properties of nanoclusters from density functional calculations ( and 2 atoms) S Liebing, C Martin, K Trepte, J Kortus Physical Review B 91 (15), 155421, 2015 | 15 | 2015 |
| Theoretical and experimental investigations of 129 Xe NMR chemical shift isotherms in metal–organic frameworks K Trepte, S Schwalbe, J Schaber, S Krause, I Senkovska, S Kaskel, ... Physical Chemistry Chemical Physics 20 (38), 25039-25043, 2018 | 13 | 2018 |
| Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking K Trepte, S Schwalbe, S Liebing, WT Schulze, J Kortus, H Myneni, ... The Journal of Chemical Physics 155 (22), 2021 | 12 | 2021 |
| Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry K Trepte, J Voss Journal of Computational Chemistry 43 (16), 1104-1112, 2022 | 10 | 2022 |
| Ni II formate complexes with bi-and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties K Rühlig, A Abylaikhan, A Aliabadi, V Kataev, S Liebing, S Schwalbe, ... Dalton Transactions 46 (12), 3963-3979, 2017 | 10 | 2017 |
| How good are recent density functionals for ground and excited states of one-electron systems? S Schwalbe, K Trepte, S Lehtola The Journal of Chemical Physics 157 (17), 2022 | 9 | 2022 |