| A generally applicable atomic-charge dependent London dispersion correction E Caldeweyher, S Ehlert, A Hansen, H Neugebauer, S Spicher, ... The Journal of chemical physics 150 (15), 2019 | 862 | 2019 |
| Understanding and quantifying London dispersion effects in organometallic complexes M Bursch, E Caldeweyher, A Hansen, H Neugebauer, S Ehlert, S Grimme Accounts of Chemical Research 52 (1), 258-266, 2018 | 123 | 2018 |
| Structure optimisation of large transition‐metal complexes with extended tight‐binding methods M Bursch, H Neugebauer, S Grimme Angewandte Chemie International Edition 58 (32), 11078-11087, 2019 | 95 | 2019 |
| Benchmark study of electrochemical redox potentials calculated with semiempirical and DFT methods H Neugebauer, F Bohle, M Bursch, A Hansen, S Grimme The Journal of Physical Chemistry A 124 (35), 7166-7176, 2020 | 57 | 2020 |
| Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50 M Bursch, H Neugebauer, S Ehlert, S Grimme The Journal of Chemical Physics 156 (13), 2022 | 40 | 2022 |
| TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical T Gunasekara, GP Abramo, A Hansen, H Neugebauer, M Bursch, ... Journal of the American Chemical Society 141 (5), 1882-1886, 2019 | 27 | 2019 |
| Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts P Sánchez, B Goel, H Neugebauer, RA Lalancette, S Grimme, A Hansen, ... Inorganic Chemistry 60 (22), 17407-17413, 2021 | 6 | 2021 |
| Hydrogen atom transfer rates from Tp-containing metal-hydrides to trityl radicals HB Vibbert, H Neugebauer, JR Norton, A Hansen, M Bursch, S Grimme Canadian Journal of Chemistry 99 (2), 216-220, 2021 | 5 | 2021 |
| High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods H Neugebauer, B Bädorf, S Ehlert, A Hansen, S Grimme Journal of computational chemistry 44 (27), 2120-2129, 2023 | 4 | 2023 |
| Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC H Neugebauer, HT Vuong, JL Weber, RA Friesner, J Shee, A Hansen Journal of Chemical Theory and Computation 19 (18), 6208-6225, 2023 | 4 | 2023 |
| Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT H Neugebauer, P Pinski, S Grimme, F Neese, M Bursch Journal of Chemical Theory and Computation 19 (21), 7695-7703, 2023 | 3 | 2023 |
| Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn0 Metalloradical and Bimetallic Mn–I/MnI Adduct DS Tresp, H Neugebauer, S Grimme, A Hansen, DE Prokopchuk Organometallics 41 (21), 3055-3063, 2022 | 2 | 2022 |
| Dispersion-corrected r2SCAN based double-hybrid functionals L Wittmann, H Neugebauer, S Grimme, M Bursch The Journal of Chemical Physics 159 (22), 2023 | 1 | 2023 |
| Computational Electrochemistry of 3d Transition Metal Complexes H Neugebauer Universitäts-und Landesbibliothek Bonn, 2024 | | 2024 |
| Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(CpN3) Complexes B Goel, H Neugebauer, AI VanderWeide, P Sánchez, RA Lalancette, ... ACS Catalysis 13 (20), 13650-13662, 2023 | | 2023 |
Stefan GrimmeProfessor Universität BonnVerified email at thch.uni-bonn.de
