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Predicting explosibility properties of chemical substances from a combined DFT-QSPR approach

Guillaume Fayet 1, 2 Laurent Joubert 2 Patricia Rotureau 1 Carlo Adamo 2
1 INERIS - Institut National de l'Environnement Industriel et des Risques
2 LECIME - Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (LECIME - UMR 7575)
Mots-clés : QSPR DFT EXPLOSIVITE
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Conference papers
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https://hal-ineris.archives-ouvertes.fr/ineris-00970503
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Submitted on : Wednesday, April 2, 2014 - 3:47:20 PM
Last modification on : Tuesday, September 22, 2020 - 3:37:52 AM

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  • HAL Id : ineris-00970503, version 1
  • INERIS : EN-2009-200

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Citation

Guillaume Fayet, Laurent Joubert, Patricia Rotureau, Carlo Adamo. Predicting explosibility properties of chemical substances from a combined DFT-QSPR approach. 13. International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09), Aug 2009, Lyon, France. ⟨ineris-00970503⟩

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