ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set M Müller, A Hansen, S Grimme The Journal of Chemical Physics 158 (1), 2023 | 36 | 2023 |
Do the P1 and P2 hairpins of the Guanidine-II riboswitch interact? C Wuebben, MF Vicino, M Mueller, O Schiemann Nucleic acids research 48 (18), 10518-10526, 2020 | 20 | 2020 |
CREST—A program for the exploration of low-energy molecular chemical space P Pracht, S Grimme, C Bannwarth, F Bohle, S Ehlert, G Feldmann, ... The Journal of Chemical Physics 160 (11), 2024 | 16 | 2024 |
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z= 86 S Grimme, M Müller, A Hansen The Journal of Chemical Physics 158 (12), 2023 | 10 | 2023 |
An environmentally responsible route to tezacaftor, a drug for treatment of cystic fibrosis prepared in water via ppm Au catalysis as entry to 2-substituted indoles N Fleck, RM Thomas, M Müller, S Grimme, BH Lipshutz Green Chemistry 24 (17), 6517-6523, 2022 | 6 | 2022 |
An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations M Müller, A Hansen, S Grimme The Journal of Chemical Physics 159 (16), 2023 | 5 | 2023 |
Frustrated Lewis‐Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures K Škoch, CG Daniliuc, G Kehr, S Ehlert, M Müller, S Grimme, G Erker Chemistry–A European Journal 27 (47), 12104-12114, 2021 | 3 | 2021 |
Stereochemical Behavior of Pairs of P‐stereogenic Phosphanyl Groups at the Dimethylxanthene Backbone K Škoch, CG Daniliuc, M Müller, S Grimme, G Kehr, G Erker Chemistry–A European Journal 28 (20), e202200248, 2022 | 2 | 2022 |