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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]
2 KIT - Karlsruhe Institute of Technology
3 ILM - Institut Lumière Matière [Villeurbanne]
4 ORNL - Oak Ridge National Laboratory [Oak Ridge]
Keywords : Quantum mechanics Energy Mathematical methods Molecules Nitrogen
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Journal articles
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https://hal-univ-lyon1.archives-ouvertes.fr/hal-02289872
Contributor : Marie-Gabrielle Chautard Connect in order to contact the contributor
Submitted on : Tuesday, September 17, 2019 - 10:59:17 AM
Last modification on : Wednesday, December 1, 2021 - 5:14:02 PM

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  • HAL Id : hal-02289872, version 1

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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⟩

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