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Journal articles
Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules
V. Q. Vuong
1
J. Kuriappan
2
M. Kubillus
2
J. Kranz
2
T. Mast
2
Thomas Niehaus
3
S. Irle
4
M. Elstner
2
1
The University of Tennessee [Knoxville] ( Knoxville, Tennessee 37996 - United States)
2
KIT - Karlsruhe Institute of Technology (Campus North, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen / Campus South, Kaiserstraße 12, 76131 Karlsruhe - Germany)
3
ILM - Institut Lumière Matière [Villeurbanne] (UMR5306 CNRS Université Claude Bernard Lyon 1 Domaine Scientifique de La Doua Bâtiment Kastler, 10 rue Ada Byron 69622 Villeurbanne CEDEX, Franc - France)
- UCBL - Université Claude Bernard Lyon 1 (43, boulevard du 11 novembre 1918, 69622 Villeurbanne cedex - France)
- Université de Lyon (92 rue Pasteur - CS 30122, 69361 Lyon Cedex 07 - France)
- CNRS - Centre National de la Recherche Scientifique : UMR5306 (France)
4
ORNL - Oak Ridge National Laboratory [Oak Ridge] (P.O. Box 2008 Oak Ridge, TN 37831 - United States)
- UT-Battelle, LLC (1201 Oak Ridge Turnpike, Suite 100, Oak Ridge, TN 37830 - United States)
Document type :
Journal articles
Complete list of metadata
https://hal-univ-lyon1.archives-ouvertes.fr/hal-02289872
Contributor : Marie-Gabrielle Chautard <>
Submitted on : Tuesday, September 17, 2019 - 10:59:17 AM
Last modification on : Thursday, October 15, 2020 - 8:54:04 AM
Contributor : Marie-Gabrielle Chautard <>
Submitted on : Tuesday, September 17, 2019 - 10:59:17 AM
Last modification on : Thursday, October 15, 2020 - 8:54:04 AM
Identifiers
- HAL Id : hal-02289872, version 1
Collections
ILM | UNIV-LYON1 | CNRS | UDL
Citation
V. Q. Vuong, J. Kuriappan, M. Kubillus, J. Kranz, T. Mast, et al.. Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules. Abstracts of Papers of the American Chemical Society, American Chemical Society, 2018, 255. ⟨hal-02289872⟩