| Either accurate singlet–triplet gaps or excited-state structures: Testing and understanding the performance of td-dft for tadf emitters T Froitzheim, S Grimme, JM Mewes Journal of Chemical Theory and Computation 18 (12), 7702-7713, 2022 | 19 | 2022 |
| NBN‐and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems AS Scholz, JG Massoth, L Stoess, M Bolte, M Braun, HW Lerner, ... Chemistry–A European Journal 30 (27), e202400320, 2024 | 3 | 2024 |
| ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches L Kunze, T Froitzheim, A Hansen, S Grimme, JM Mewes The Journal of Physical Chemistry Letters 15 (31), 8065-8077, 2024 | 2 | 2024 |
| Benchmarking charge-transfer excited states in TADF emitters: ΔDFT outperforms TD-DFT for emission energies T Froitzheim, L Kunze, S Grimme, JM Herbert, JM Mewes The Journal of Physical Chemistry A 128 (30), 6324-6335, 2024 | 2* | 2024 |
| NBN/BNB-doped phenalenyl homo-and heterodyads: structural uniformity but optoelectronic diversity AS Scholz, T Froitzheim, M Bolte, HW Lerner, JM Mewes, M Wagner Organic Chemistry Frontiers 11 (11), 3109-3118, 2024 | 2 | 2024 |
| Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z= 1-103 M Müller, T Froitzheim, A Hansen, S Grimme | | 2024 |
