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Grimmel, Stephanie A.
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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..
 
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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..
 
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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..
 
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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..
 
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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..
 
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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..
 
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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..
 
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