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Conference

A mechanistic and experimental study of the diethyl ether oxidation

Authors : Adamo, Carlo; Rotureau, Patricia; Di Tommaso, Stefania ...

Subjects: DIETHYL ETHER (DEE); DFT; KINETICS MODELHouston; United StatesHouston, United States

Source: Proceedings of the AIChE spring meeting 2012 & 8th Global congress on process safety ; AIChE Spring Meeting 2012 & 8. Global Congress on Process Safety (GCPS) ;

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Academic Journal

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

Authors : Fayet, Guillaume; Rotureau, Patricia; Joubert, Laurent ...

Subjects: QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR); NITROAROMATIC COMPOUNDS; HEAT OF DECOMPOSITION

Source: ISSN: 1610-2940.

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Academic Journal

Evaluation of chemicals explosive properties: from classical experimental methods to predictive methods combining statistical QSPR methodology and quantum chemistry ; Evaluation de l'explosibilité des substances chimiques : des approches expérimentales classiques à la prédiction par la chimie quantique et les méthodes statistiques QSPR

Authors : Rotureau, Patricia; Fayet, Guillaume; Marlair, Guy ...

Subjects: EXPLOSIBILITE; QSPR; MODELISATION MOLECULAIRE

Source: ISSN: 0151-9093.

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Academic Journal

Predicting explosibility properties of chemicals from quantitative structure-property relationships

Authors : Fayet, Guillaume; Rotureau, Patricia; Joubert, Laurent ...

Subjects: QSPR; DFT; EXPLOSIBILITY

Source: ISSN: 1066-8527.

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Dissertation/ Thesis

Theoretical study of the thermal decomposition of ammonium nitrate in presence of additives and contaminants ; Étude théorique de la décomposition thermique du nitrate d'ammonium en présence d'additifs et de contaminants

Authors : Menicacci, Eleonora;

Subjects: Molecular modeling; Ammonium nitrate; Dangerous physicochemical properties

Source: https://pastel.hal.science/tel-03143138 ; Chimie théorique et/ou physique. Université Paris sciences et lettres, 2019. Français. ⟨NNT : 2019PSLEC026⟩.

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Dissertation/ Thesis

Développement de modèles QSPR pour la prédiction des propriétés d'explosibilité des composés nitroaromatiques

Authors : Fayet, Guillaume;

Subjects: Quantitative Structure-Property Relationships (QSPR); Density Fucntional Theory (DFT); REACH Regulation

Source: https://pastel.hal.science/pastel-00006157 ; Chimie. Chimie ParisTech, 2010. Français. ⟨NNT : ⟩.

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Dissertation/ Thesis

Understanding the mechanisms of chemical incompatibility ammonium nitrate by molecular modeling ; Compréhension des mécanismes d'incompatibilité chimique du nitrate d'ammonium par modélisation moléculaire

Authors : Cagnina, Stefania;

Subjects: Chemical incompatibility; Ammonium nitrate; Incompatibilités chimiques

Source: https://theses.hal.science/tel-01149100 ; Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2014. Français. ⟨NNT : 2014PA066629⟩.

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