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Grimmel, Stephanie A.
107
results:
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Format
Online (107)
Mediatypes
Articles (Online) (14)
OpenAccess-fulltext (93)
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english (64)
german (1)
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1
SCINE—Software for chemical interaction networks:
Weymuth, Thomas
;
Unsleber, Jan P.
;
Türtscher, Paul L.
...
The Journal of Chemical Physics. 160 (2024) 22 - p. , 2024
Link:
https://doi.org/10.1063/..
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2
Chemoton 2.0: Autonomous Exploration of Chemical Reaction N..:
Unsleber, Jan P.
;
Grimmel, Stephanie A.
;
Reiher, Markus
Journal of Chemical Theory and Computation. 18 (2022) 9 - p. 5393-5409 , 2022
Link:
https://doi.org/10.1021/..
?
3
Expansive Quantum Mechanical Exploration of Chemical Reacti..:
Baiardi, Alberto
;
Grimmel, Stephanie A.
;
Steiner, Miguel
...
Accounts of Chemical Research. 55 (2021) 1 - p. 35-43 , 2021
Link:
https://doi.org/10.1021/..
?
4
On the Predictive Power of Chemical Concepts:
Grimmel, Stephanie A.
;
Reiher, Markus
CHIMIA. 75 (2021) 4 - p. 311 , 2021
Link:
https://doi.org/10.2533/..
?
5
The electrostatic potential as a descriptor for the protona..:
Grimmel, Stephanie A.
;
Reiher, Markus
Faraday Discussions. 220 (2019) - p. 443-463 , 2019
Link:
https://doi.org/10.1039/..
?
6
Is it worthwhile to go beyond the local‐density approximati..:
Grimmel, Stephanie A.
;
Teodoro, Tiago Q.
;
Visscher, Lucas
International Journal of Quantum Chemistry. 120 (2019) 21 - p. , 2019
Link:
https://doi.org/10.1002/..
?
7
Gauging the Performance of Density Functionals for Lanthani..:
Grimmel, Stephanie
;
Schoendorff, George
;
Wilson, Angela K.
Journal of Chemical Theory and Computation. 12 (2016) 3 - p. 1259-1266 , 2016
Link:
https://doi.org/10.1021/..
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8
SCINE-Software for chemical interaction networks:
Weymuth, Thomas
;
id_orcid:0 000-0001-7102-7022
;
Unsleber, Jan Patrick
...
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0206974. , 2024
Link:
https://hdl.handle.net/2..
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9
qcscine/readuct: Release 5.0.0:
Bensberg, Moritz
;
id_orcid:0 000-0002-3479-4772
;
Brunken, Christoph
...
info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.7928089. , 2023
Link:
https://hdl.handle.net/2..
?
10
qcscine/database: Release 1.2.0:
Bensberg, Moritz
;
Grimmel, Stephanie A
;
Sobez, Jan-Grimo
...
https://github.com/qcscine/database/tree/1.2.0. , 2023
Link:
https://zenodo.org/recor..
?
11
qcscine/puffin: Release 1.2.0:
Bensberg, Moritz
;
id_orcid:0 000-0002-3479-4772
;
Brunken, Christoph
...
info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.7928099. , 2023
Link:
https://hdl.handle.net/2..
?
12
qcscine/chemoton: Release 3.0.0:
Bensberg, Moritz
;
Grimmel, Stephanie A
;
Lang, Lucas
...
https://github.com/qcscine/chemoton/tree/3.0.0. , 2023
Link:
https://zenodo.org/recor..
?
13
qcscine/molassembler: Release 2.0.0:
Bensberg, Moritz
;
Grimmel, Stephanie A
;
Sobez, Jan-Grimo
...
https://github.com/qcscine/molassembler/tree/2.0.0. , 2023
Link:
https://zenodo.org/recor..
?
14
qcscine/xtb_wrapper: Release 2.0.0:
Grimmel, Stephanie A
;
Sobez, Jan-Grimo
;
id_orcid:0 000-0002-3264-0622
...
info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.7928082. , 2023
Link:
https://hdl.handle.net/2..
?
15
qcscine/utilities: Release 8.0.0:
Baiardi, Alberto
;
id_orcid:0 000-0001-9112-8664
;
Bensberg, Moritz
...
info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.7928050. , 2023
Link:
https://hdl.handle.net/2..
1-15