| The exploration of chemical reaction networks JP Unsleber, M Reiher Annual review of physical chemistry 71, 121-142, 2020 | 140 | 2020 |
| pH-Switchable ampholytic supramolecular copolymers. H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ... Angewandte Chemie (International ed. in English) 52 (38), 10097-10101, 2013 | 126* | 2013 |
| Serenity: A subsystem quantum chemistry program JP Unsleber, T Dresselhaus, K Klahr, D Schnieders, M Böckers, D Barton, ... Journal of Computational Chemistry 39 (13), 788-798, 2018 | 66 | 2018 |
| pH response and molecular recognition in a low molecular weight peptide hydrogel SC Lange, J Unsleber, P Drücker, HJ Galla, MP Waller, BJ Ravoo Organic & biomolecular chemistry 13 (2), 561-569, 2015 | 45 | 2015 |
| Chemoton 2.0: autonomous exploration of chemical reaction networks JP Unsleber, SA Grimmel, M Reiher Journal of Chemical Theory and Computation 18 (9), 5393-5409, 2022 | 35 | 2022 |
| Expansive quantum mechanical exploration of chemical reaction paths A Baiardi, SA Grimmel, M Steiner, PL Türtscher, JP Unsleber, ... Accounts of chemical research 55 (1), 35-43, 2021 | 28 | 2021 |
| No need for external orthogonality in subsystem density-functional theory JP Unsleber, J Neugebauer, CR Jacob Physical Chemistry Chemical Physics 18 (31), 21001-21009, 2016 | 27 | 2016 |
| qcscine/readuct: Release 5.0. 0 M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ... Zenodo, 2023 | 15* | 2023 |
| Solvation free energies in subsystem density functional theory M Bensberg, PL Türtscher, JP Unsleber, M Reiher, J Neugebauer Journal of Chemical Theory and Computation 18 (2), 723-740, 2022 | 15 | 2022 |
| The subsystem quantum chemistry program Serenity N Niemeyer, P Eschenbach, M Bensberg, J Tölle, L Hellmann, L Lampe, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (3), e1647, 2023 | 14 | 2023 |
| DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the p K a of transition metal hydride complexes MHXL 4 when X is … JP Unsleber, J Neugebauer, RH Morris Dalton Transactions 47 (8), 2739-2747, 2018 | 12 | 2018 |
| High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation JP Unsleber, H Liu, L Talirz, T Weymuth, M Mörchen, A Grofe, D Wecker, ... The Journal of Chemical Physics 158 (8), 2023 | 11 | 2023 |
| qcscine/utilities: Release 7.0. 0 A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ... CERN, 2023 | 10* | 2023 |
| qcscine/chemoton: Release 3.0. 0 M Bensberg, SA Grimmel, L Lang, GN Simm, JG Sobez, M Steiner, ... Zenodo, 2023 | 10* | 2023 |
| qcserenity/serenity: Release 1.4. 0 D Barton, M Bensberg, M Böckers, T Dresselhaus, P Eschenbach, ... Zenodo. https://doi. org/10.5281/ZENODO 5589628, 2021 | 10* | 2021 |
| Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application JP Unsleber Journal of Chemical Information and Modeling 63 (11), 3392-3403, 2023 | 6 | 2023 |
| Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning A Toniato, JP Unsleber, AC Vaucher, T Weymuth, D Probst, T Laino, ... Digital Discovery 2 (3), 663-673, 2023 | 6 | 2023 |
| qcscine/sparrow: Release 3.0. 0 F Bosia, T Husch, CH Müller, S Polonius, JG Sobez, M Steiner, ... ETH Zurich, Laboratory of Physical Chemistry, 2021 | 6 | 2021 |
| qcscine/puffin: Release 1.2. 0 M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ... Zenodo, 2023 | 4 | 2023 |
| qcscine/xtb_wrapper: Release 3.0. 0 M Bensberg, KS Csizi, SA Grimmel, JG Sobez, M Steiner, P Türtscher, ... | 3* | 2023 |
