| 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 | 67 | 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 | 51 | 2018 |
| 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 |
| Electronic and magnetic properties of DUT-8 (Ni) K Trepte, S Schwalbe, G Seifert Physical Chemistry Chemical Physics 17 (26), 17122-17129, 2015 | 34 | 2015 |
| 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 | 32 | 2019 |
| 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 |
| Ab initio electronic structure and optical conductivity of bismuth tellurohalides S Schwalbe, R Wirnata, R Starke, GAH Schober, J Kortus Physical Review B 94 (20), 205130, 2016 | 26 | 2016 |
| Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations F Taubert, S Schwalbe, J Seidel, R Hüttl, T Gruber, R Janot, M Bobnar, ... International Journal of Materials Research 108 (11), 942-958, 2017 | 14 | 2017 |
| 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 |
| Unraveling electronic correlations in warm dense quantum plasmas T Dornheim, T Döppner, P Tolias, M Böhme, L Fletcher, T Gawne, ... arXiv preprint arXiv:2402.19113, 2024 | 11 | 2024 |
| 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 | 11 | 2018 |
| Symmetry Breaking within Fermi–Löwdin Orbital Self-Interaction Corrected Density Functional Theory T Hahn, S Schwalbe, J Kortus, MR Pederson Journal of Chemical Theory and Computation 13 (12), 5823-5828, 2017 | 11 | 2017 |
| 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 | 11 | 2017 |
| Bound-state breaking and the importance of thermal exchange–correlation effects in warm dense hydrogen Z Moldabekov, S Schwalbe, MP Böhme, J Vorberger, X Shao, ... Journal of Chemical Theory and Computation 20 (1), 68-78, 2023 | 10 | 2023 |
| Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural properties T Dornheim, S Schwalbe, MP Böhme, ZA Moldabekov, J Vorberger, ... The Journal of Chemical Physics 160 (16), 2024 | 9 | 2024 |
| Ab Initio Path Integral Monte Carlo Simulations of the Uniform Electron Gas on Large Length Scales T Dornheim, S Schwalbe, ZA Moldabekov, J Vorberger, P Tolias The Journal of Physical Chemistry Letters 15 (5), 1305-1313, 2024 | 9 | 2024 |
| 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 |
| Ab initio density response and local field factor of warm dense hydrogen T Dornheim, S Schwalbe, P Tolias, MP Böhme, ZA Moldabekov, ... Matter and Radiation at Extremes 9 (5), 2024 | 8 | 2024 |
Susi LehtolaUniversity of Helsinki, FinlandEmail verificata su alumni.helsinki.fi