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Stephanie A. Grimmel
Stephanie A. Grimmel
Bayer AG
Verified email at bayer.com
Title
Cited by
Cited by
Year
Gauging the performance of density functionals for lanthanide-containing molecules
S Grimmel, G Schoendorff, AK Wilson
Journal of Chemical Theory and Computation 12 (3), 1259-1266, 2016
482016
The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms
SA Grimmel, M Reiher
Faraday Discussions 220, 443-463, 2019
472019
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
412022
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
302021
On the Predictive Power of Chemical Concepts
SA Grimmel, M Reiher
Chimia 75 (4), 311-318, 2021
172021
On the predictive power of chemical concepts
SA Grimmel, M Reiher
arXiv preprint arXiv:2102.01945, 2021
172021
Reiher
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
M. qcscine/readuct: Release 4 (0), 2022
92022
Reiher
M Bensberg, SA Grimmel, GN Simm, JG Sobez, M Steiner, PL Türtscher, ...
M. qcscine/chemoton: Release 2 (0), 2022
82022
Is it worthwhile to go beyond the local‐density approximation in subsystem density functional theory?
SA Grimmel, TQ Teodoro, L Visscher
International Journal of Quantum Chemistry 120 (21), e26111, 2020
72020
qcscine/puffin: Release 1.2. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
42023
qcscine/readuct: Release 3.0.0
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
https://zenodo.org/record/5782849, 2021
42021
qcscine/database: Release 1.2. 0
M Bensberg, SA Grimmel, JG Sobez, M Steiner, P Türtscher, JP Unsleber, ...
Zenodo, 2023
32023
qcscine/xtb_wrapper: Release 1.0. 2
SA Grimmel, JG Sobez, M Steiner, JP Unsleber, M Reiher
ETH Zurich, 2022
32022
qcscine/chemoton: Release 2.2. 0
M Bensberg, SA Grimmel, GN Simm, JG Sobez, M Steiner, P Türtscher, ...
Zenodo, 2022
32022
qcscine/utilities: Release 3.0. 1
F Bosia, C Brunken, SA Grimmel, MP Haag, MA Heuer, GN Simm, ...
Zenodo, 2020
22020
qcscine/molassembler: Release 2.0. 0
M Bensberg, SA Grimmel, JG Sobez, M Steiner, JP Unsleber, M Reiher
Zenodo, 2023
12023
qcscine/utilities: Release 7.0. 0
A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ...
Zenodo, 2023
12023
qcscine/molassembler: Release 1.2. 1
M Bensberg, SA Grimmel, JG Sobez, M Steiner, JP Unsleber, M Reiher
ETH Zurich, 2022
12022
Automated Exploration of Chemical Reaction Networks
SA Grimmel
ETH Zurich, 2022
12022
SCINE READUCT 4.1. 0
C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, J SOBEZ, M STEINER, ...
12022
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Articles 1–20