| Self-parametrizing system-focused atomistic models C Brunken, M Reiher Journal of chemical theory and computation 16 (3), 1646-1665, 2020 | 34 | 2020 |
| Automated construction of quantum–classical hybrid models C Brunken, M Reiher Journal of Chemical Theory and Computation 17 (6), 3797-3813, 2021 | 29 | 2021 |
| Impact of metal ion’s charge on the interatomic Coulombic decay widths in microsolvated clusters V Stumpf, C Brunken, K Gokhberg The Journal of Chemical Physics 145 (10), 2016 | 18 | 2016 |
| The apparently unreactive substrate facilitates the electron transfer for dioxygen activation in Rieske dioxygenases KS Csizi, L Eckert, C Brunken, TB Hofstetter, M Reiher Chemistry–A European Journal 28 (16), e202103937, 2022 | 11 | 2022 |
| Reiher C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ... M. qcscine/readuct: Release 4 (0), 2022 | 9 | 2022 |
| Reiher F Bosia, T Husch, CH Müller, S Polonius, JG Sobez, M Steiner, ... M. qcscine/utilities: Release 2 (0), 0, 2020 | 7 | 2020 |
| qcscine/puffin: Release 1.2. 0 M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ... Zenodo, 2023 | 5 | 2023 |
| qcscine/readuct: Release 3.0. 0 C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ... ETH Zurich, Laboratory of Physical Chemistry, 2021 | 5 | 2021 |
| Protein binding affinity prediction under multiple substitutions applying eGNNs on Residue and Atomic graphs combined with Language model information: eGRAL A Fiorellini-Bernardis, S Boyer, C Brunken, B Diallo, K Beguir, ... arXiv preprint arXiv:2405.02374, 2024 | 2 | 2024 |
| Machine learning of force fields towards molecular dynamics simulations of proteins at DFT accuracy C Brunken, S Boyer, M Omar, BN Diallo, K Beguir, NL Carranza, O Bent ICLR 2024 Workshop on Generative and Experimental Perspectives for …, 2023 | 2 | 2023 |
| qcscine/swoose: Release 1.0. 0 C Brunken, KS Csizi, M Reiher ETH Zurich, Laboratory of Physical Chemistry, 2021 | 2 | 2021 |
| qcscine/utilities: Release 3.0. 1 F Bosia, C Brunken, SA Grimmel, MP Haag, MA Heuer, GN Simm, ... CERN, 2020 | 2 | 2020 |
| qcscine/swoose: Release 2.1. 0 M Bensberg, C Brunken, KS Csizi, M Steiner, T Weymuth, M Reiher | 1 | 2024 |
| qcscine/readuct: Release 5.0. 0 M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ... Zenodo, 2023 | 1 | 2023 |
| qcscine/utilities: Release 7.0. 0 A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ... CERN, 2023 | 1 | 2023 |
| SCINE READUCT 5.1. 0 M BENSBERG, C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, ... | 1 | 2023 |
| SCINE READUCT 4.1. 0 C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, J SOBEZ, M STEINER, ... | 1 | 2022 |
| qcscine/core: Release 3.0. 1 F Bosia, C Brunken, JG Sobez, JP Unsleber, M Reiher CERN, 2020 | 1 | 2020 |
| Supporting Information for the Journal Article" Automated Construction of Quantum–Classical Hybrid Models" C Brunken, M Reiher CERN, 2024 | | 2024 |
| Supporting Information for the Journal Article" Self-Parametrizing System-Focused Atomistic Models" C Brunken, M Reiher CERN, 2024 | | 2024 |
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichПодтвержден адрес электронной почты в домене phys.chem.ethz.ch