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Patricia ROTUREAU

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QSPR models to predict the physical hazards of mixtures: a state of art

G. Fayet , P. Rotureau
SAR and QSAR in Environmental Research, 2023, 34 (9), pp.745-764. ⟨10.1080/1062936X.2023.2253150⟩
Journal articles ineris-04277160v1

Foaming behavior of sugar-based surfactants: influence of molecular structure and anticipation from surface properties

Rémy Bois , Isabelle Pezron , Patricia Rotureau , Elisabeth van Hecke , Guillaume Fayet
Journal of Dispersion Science and Technology, 2023, 44 (5), pp.840-851. ⟨10.1080/01932691.2021.1974877⟩
Journal articles ineris-03470664v1
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First QSPR models to predict the thermal stability of potential self-reactive substances

Guillaume Fayet , Annett Knorr , Patricia Rotureau
Process Safety and Environmental Protection, 2022, 163, pp.191-199. ⟨10.1016/j.psep.2022.05.017⟩
Journal articles ineris-03830691v1
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Chemoinformatics for the safety of energetic and reactive materials at Ineris

Guillaume Fayet , Patricia Rotureau
Molecular Informatics, inPress, ⟨10.1002/minf.202000190⟩
Journal articles ineris-03318337v1
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Toward the Mechanistic Understanding of the Additives' Role on Ammonium Nitrate Decomposition: Calcium Carbonate and Calcium Sulfate as Case Studies

Eleonora Menicacci , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
ACS Omega, 2020, 5 (10), pp.5034-5040. ⟨10.1021/acsomega.9b03964⟩
Journal articles ineris-03318311v1
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Flash point of binary mixtures of chlorinated hydrocarbons with toluene and their predictability with existing mixing rule

Guillaume Fayet , Benoït Tribouilloy , Patricia Rotureau
Process Safety Progress, 2020, pp.art. e12127. ⟨10.1002/prs.12127⟩
Journal articles ineris-03318303v1
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Impact of the chemical structure on amphiphilic properties of sugar-based surfactants: A literature overview

Théophile Gaudin , Huiling Lu , Guillaume Fayet , Audrey Berthauld-Drelich , Patricia Rotureau
Advances in Colloid and Interface Science, 2019, 270, pp.87-100. ⟨10.1016/j.cis.2019.06.003⟩
Journal articles hal-02190965v1
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Estimating the adsorption efficiency of sugar-based surfactants from QSPR models

Théophile Gaudin , Patricia Rotureau , Isabelle Pezron , Guillaume Fayet
International Journal of Quantitative Structure-Property Relationships, 2019, 4 (2), pp.art. 2. ⟨10.4018/IJQSPR.2019040102⟩
Journal articles ineris-03319082v1

New QSPR Models to Predict the Flammability of Binary Liquid Mixtures

Guillaume Fayet , Patricia Rotureau
Molecular Informatics, 2019, 38 (8-9), pp.art. 1800122. ⟨10.1002/minf.201800122⟩
Journal articles ineris-03319070v1
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Investigating the impact of sugar-based surfactants structure on surface tension at critical micelle concentration with structure-property relationships

Théophile Gaudin , Patricia Rotureau , Isabelle Pezron , Guillaume Fayet
Journal of Colloid and Interface Science, 2018, 516, pp.162-171. ⟨10.1016/j.jcis.2018.01.051⟩
Journal articles ineris-01853319v1
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Anticipating Dissolution Issues of Sugar-Based Surfactants through a Decision Tree Approach

Théophile Gaudin , Guillaume Fayet , Patricia Rotureau , Isabelle Pezron
Journal of Surfactants and Detergents, 2018, 21 (6), pp.835-843. ⟨10.1002/jsde.12178⟩
Journal articles hal-02071344v1
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Conformations of n-alkyl-α/β-D-glucopyranoside surfactants : Impact on molecular properties

Théophile Gaudin , Patricia Rotureau , Isabelle Pezron , Guillaume Fayet
Computational and Theoretical Chemistry, 2017, 1101, pp.20-29. ⟨10.1016/j.comptc.2016.12.020⟩
Journal articles ineris-01863152v1
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Développement de modèles QSPR pour la prédiction des propriétés de tensioactifs dérivés de sucres

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
Rapport Scientifique INERIS, 2017, 2016-2017, pp.50-51
Journal articles ineris-01869667v1

Development of simple QSPR models for the prediction of the heat of decomposition of organic peroxides

Vinca Prana , Patricia Rotureau , David Andre , Guillaume Fayet , Carlo Adamo
Molecular Informatics, 2017, 36 (10), pp.art. 1700024. ⟨10.1002/minf.201700024⟩
Journal articles ineris-01853476v1
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New QSPR models to predict the critical micelle concentration of sugar-based surfactants

Théophile Gaudin , Patricia Rotureau , Isabelle Pezron , Guillaume Fayet
Industrial and engineering chemistry research, 2016, 55 (45), pp.11716-11726. ⟨10.1021/acs.iecr.6b02890⟩
Journal articles ineris-01863927v1
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Theoretical and experimental study of the reaction between ammonium nitrate and sodium salts

Stefania Cagnina , Patricia Rotureau , Shanti Singh , Richard Turcotte , Guillaume Fayet
Industrial and engineering chemistry research, 2016, 55 (47), pp.12183-12190. ⟨10.1021/acs.iecr.6b02834⟩
Journal articles ineris-01863107v1
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How to use QSPR-type approaches to predict properties in the context of Green Chemistry

Guillaume Fayet , Patricia Rotureau
Biofuels, Bioproducts & Biorefining, 2016, 10 (6), pp.738-752. ⟨10.1002/bbb.1723⟩
Journal articles ineris-01863106v1
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Développement de modèles QSPR pour la prédiction du point d’éclair de mélanges binaires organiques

Guillaume Fayet , Patricia Rotureau
Rapport Scientifique INERIS, 2016, 2015-2016, pp.48-49
Journal articles ineris-01869627v1
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Combining mixing rules with QSPR models for pure chemicals to predict the flash points of binary organic liquid mixtures

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
Fire Safety Journal, 2015, 74, pp.61-70. ⟨10.1016/j.firesaf.2015.04.006⟩
Journal articles ineris-01862519v1

A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau
Chemical Reviews, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩
Journal articles ineris-01855187v1
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Mixture descriptors toward the development of Quantitative Structure-Property Relationship models for the flash points of organic mixtures

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
Industrial and engineering chemistry research, 2015, 54 (25), pp.6596-6604. ⟨10.1021/acs.iecr.5b01457⟩
Journal articles ineris-01862521v1

Development of simple QSPR models for the impact sensitivity of nitramines

Guillaume Fayet , Patricia Rotureau
Journal of Loss Prevention in the Process Industries, 2014, 30, pp.1-8. ⟨10.1016/j.jlp.2014.04.005⟩
Journal articles ineris-01855539v1
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Decomposition mechanisms of trinitroalkyl compounds : a theoretical study from aliphatic to aromatic nitro compounds

Guillaume Fayet , Patricia Rotureau , Benoît Minisini
Physical Chemistry Chemical Physics, 2014, 16 (14), pp.6614-6622. ⟨10.1039/C3CP54719A⟩
Journal articles ineris-00961540v1
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Prediction of the thermal decomposition of organic peroxides by validated QSPR models

Vinca Prana , Patricia Rotureau , Guillaume Fayet , David Andre , Serge Hub
Journal of Hazardous Materials, 2014, 276, pp.216-224. ⟨10.1016/j.jhazmat.2014.05.009⟩
Journal articles ineris-01862412v1

Theoretical and Experimental Study on the Inhibition of Diethyl Ether Oxidation

Stefania Di Tommaso , Patricia Rotureau , Wassila Benaissa , Peggy Gruez , Carlo Adamo
Energy & Fuels, 2014, 28 (4), pp.2821 - 2829. ⟨10.1021/ef402508s⟩
Journal articles ineris-01710187v1
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Modeling chemical incompatibility : the ammonium nitrate and sodium salt of dichloroisocyanuric acid as a case study

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
Industrial and engineering chemistry research, 2014, 53 (36), pp.13920-13927. ⟨10.1021/ie502154b⟩
Journal articles ineris-01863924v1
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A mechanistic and experimental study on the diethyl ether oxidation

Stefania Di Tommaso , Patricia Rotureau , B. Sirjean , R. Fournet , Wassila Benaissa
Process Safety Progress, 2014, 33 (1), pp.64-69. ⟨10.1002/prs.11621⟩
Journal articles ineris-00961539v1
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Développement de modèles QSPR validés pour la prédiction de la stabilité thermique des peroxydes organiques

Guillaume Fayet , Patricia Rotureau
Rapport Scientifique INERIS, 2014, 2013-2014, pp.29-30
Journal articles ineris-01869497v1
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On the development of QSPR models for regulatory frameworks : The heat of decomposition of nitroaromatics as a test case

Guillaume Fayet , Patricia Rotureau , Carlo Adamo
Journal of Loss Prevention in the Process Industries, 2013, 26 (6), pp.1100-1105. ⟨10.1016/j.jlp.2013.04.008⟩
Journal articles ineris-00961813v1

QSPR prediction of physico-chemical properties for REACH

John C. Dearden , Patricia Rotureau , Guillaume Fayet
SAR and QSAR in Environmental Research, 2013, 24 (4), pp.545-584. ⟨10.1080/1062936X.2013.773372⟩
Journal articles ineris-00963462v1
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Étude théorique des incompatibilités chimiques du nitrate d’ammonium et de ses mécanismes de décomposition

Stefania Cagnina , Guillaume Fayet , Patricia Rotureau
Rapport Scientifique INERIS, 2013, 2012-2013, pp.24-26
Journal articles ineris-01869453v1

The ammonium nitrate and its mechanism of decomposition in the gas phase : a theoretical study and a DFT benchmark

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
Physical Chemistry Chemical Physics, 2013, 15 (26), pp.10849-10858. ⟨10.1039/C3CP50368B⟩
Journal articles ineris-00963463v1
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Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compounds

Guillaume Fayet , Patricia Rotureau , Vinca Prana , Carlo Adamo
Process Safety Progress, 2012, 31 (3), pp.291-303. ⟨10.1002/prs.11499⟩
Journal articles ineris-00961780v1
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Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

Vinca Prana , Guillaume Fayet , Patricia Rotureau , Carlo Adamo
Journal of Hazardous Materials, 2012, 235-236, pp.169-177. ⟨10.1016/j.jhazmat.2012.07.036⟩
Journal articles ineris-00961786v1
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Prédiction des propriétés physico-chimiques dangereuses des substances chimiques : vers l’application des modèles QSPR dans un contexte réglementaire

Guillaume Fayet , Patricia Rotureau
Rapport Scientifique INERIS, 2012, 2011-2012, pp.32-34
Journal articles ineris-01869418v1

Oxidation mechanism of aliphatic ethers : theoretical insights on the main reaction channels

Stefania Di Tommaso , Patricia Rotureau , Carlo Adamo
Journal of Physical Chemistry A, 2012, 116 (36), pp.9010-9019. ⟨10.1021/jp300356v⟩
Journal articles ineris-00963386v1

Oxidation mechanism of diethyl ether : a complex process for a simple molecule

Stefania Di Tommaso , Patricia Rotureau , Orlando Crescenzi , Carlo Adamo
Physical Chemistry Chemical Physics, 2011, 13 (32), pp.14636-14645. ⟨10.1039/c1cp21357a⟩
Journal articles ineris-00963321v1

Predicting the thermal stability of nitroaromatic compounds using chemoinformatic tools

Guillaume Fayet , Alberto del Rio , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Molecular Informatics, 2011, 30 (6-7), pp.623-634. ⟨10.1002/minf.201000077⟩
Journal articles ineris-00963310v1
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La peroxydation de l’éther éthylique : étude théorique et expérimentale

Wassila Benaissa , Stefania Di Tommaso , Peggy Gruez , Patricia Rotureau
Rapport Scientifique INERIS, 2011, 2010-2011, pp.34-38
Journal articles ineris-01869385v1
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Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Journal of Molecular Modeling, 2011, 17 (10), pp.2443-2453. ⟨10.1007/s00894-010-0908-0⟩
Journal articles ineris-00961762v1

Excited state properties from ground state DFT descriptors : A QSPR approach for dyes

Guillaume Fayet , Denis Jacquemin , Valérie Wathelet , Eric A. Perpete , Patricia Rotureau
Journal of Molecular Graphics and Modelling, 2010, 28 (6), pp.465-471. ⟨10.1016/j.jmgm.2009.11.001⟩
Journal articles ineris-00963222v1
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Evaluation de l'explosibilité des substances chimiques : des approches expérimentales classiques à la prédiction par la chimie quantique et les méthodes statistiques QSPR

Patricia Rotureau , Guillaume Fayet , Guy Marlair , Christian Michot , Laurent Joubert
L'Actualité Chimique, 2010, 337, pp.51-58
Journal articles ineris-00961745v1
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Predicting explosibility properties of chemicals from quantitative structure-property relationships

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Process Safety Progress, 2010, 29 (4), pp.359-371. ⟨10.1002/prs.10379⟩
Journal articles ineris-00961753v1

QSPR modeling of thermal stability of nitroaromatic compounds : DFT vs AM1 calculated descriptors

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Journal of Molecular Modeling, 2010, 16 (4), pp.805-812. ⟨10.1007/s00894-009-0634-7⟩
Journal articles ineris-00963224v1
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Développement de modèles QSPR pour la prédiction des propriétés d’explosibilité des composés nitroaromatiques

Guillaume Fayet , Patricia Rotureau
Rapport Scientifique INERIS, 2010, 2009-2010, pp.74-76
Journal articles ineris-01869282v1

On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility

Guillaume Fayet , Laurent Joubert , Patricia Rotureau , Carlo Adamo
Chemical Physics Letters, 2009, 467 (4-6), pp.407-411. ⟨10.1016/j.cplett.2008.11.033⟩
Journal articles ineris-00963161v1

Booming development of biofuels for transport : is fire safety of concern ?

Guy Marlair , Patricia Rotureau , Hervé Breulet , Sylvain Brohez
Fire and Materials, 2009, 33 (1), pp.1-19. ⟨10.1002/fam.976⟩
Journal articles ineris-00963154v1
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On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Journal of Hazardous Materials, 2009, 171 (1-3), pp.845-850. ⟨10.1016/j.jhazmat.2009.06.088⟩
Journal articles ineris-00961948v1

A theoretical study of the decomposition mechanisms in substituted o-Nitrotoluenes

Guillaume Fayet , Laurent Joubert , Patricia Rotureau , Carlo Adamo
Journal of Physical Chemistry A, 2009, 113 (48), pp.13621-13627. ⟨10.1021/jp905979w⟩
Journal articles ineris-00963204v1
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Vers la prédiction des propriétés d’explosibilité des substances chimiques par les outils de la chimie quantique et les méthodes statistiques QSPR

Patricia Rotureau , Guillaume Fayet
Rapport Scientifique INERIS, 2008, 2007-2008, pp.41-45
Journal articles ineris-01869195v1

Theoretical study of the decomposition reactions in substituted nitrobenzenes

Guillaume Fayet , Laurent Joubert , Patricia Rotureau , Carlo Adamo
Journal of Physical Chemistry A, 2008, 112 (17), pp.4054-4059. ⟨10.1021/jp800043x⟩
Journal articles ineris-00963113v1

Development of an in vitro method to assess the cytotoxic effect of pyrotechnic smoke compositions

Aya Ashrin , E. Anna , M. Floreani , C. Pointart , D. Medus
46th International Pyrotechnics Seminar - Europyro 2023, Sep 2023, Saint-Malo, France
Conference papers ineris-04336190v1
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On the Hazard Investigation of Polymerizing Substances through Experimental Methods and Theoretical Chemistry

Guillaume Fayet , Patricia Rotureau , Patricia Vicot
17. International Symposium on Loss Prevention and Safety Promotion in the Process Industry 2022, Jun 2022, Prague, Czech Republic. ⟨10.3303/CET2290062⟩
Conference papers ineris-03876059v1
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Evaluer les dangers des matières qui polymérisent par méthodes expérimentales et chimie théorique

Guillaume Fayet , Patricia Rotureau , Patricia Vicot
18. Congrès de la Société Française de Génie des Procédés (SFGP 2022), Nov 2022, Toulouse, France
Conference papers ineris-03975903v1
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Predictive methods for determining the thermal decomposition properties of hazardous substances

Guillaume Fayet , Klaus-Dieter Wehrstedt , Annett Knorr , Patricia Rotureau
16. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2019, Delft, Netherlands
Conference papers ineris-03237735v1

Investigation of ammonium nitrate contaminants based on computational chemistry approach

Eleonora Menicacci , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
16. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2019, Delft, Netherlands
Conference papers ineris-03237733v1
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French Market Surveillance of the CE-marked explosives and pyrotechnic articles

Nicolas Apchin , Claire Coqueblin , Fabien Coudour , Patricia Rotureau
44. International Pyrotechnics Society seminar (EUROPYRO 2019), Jun 2019, Tours, France. pp.851-858
Conference papers ineris-03237728v1

Evaluation du risque d’emballement de réaction pour la sécurité des procédés chimiques

Claire Villemur , Lucas Petit , Nathalie Bianchini , Patricia Rotureau
17. Congrès de la Société Française de Génie des Procédés (SFGP 2019), Oct 2019, Nantes, France
Conference papers ineris-03237780v1
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Runaway reaction hazard assessment for chemical processes safety

Claire Villemur , Lucas Petit , Nathalie Bianchini , Patricia Rotureau
16. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2019, Delft, Netherlands
Conference papers ineris-03237740v1
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Assessing the flammability of liquid mixtures by predictive approach as a complement to experimental measurements

Guillaume Fayet , Patricia Rotureau , Benoît Tribouilloy
16. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2019, Delft, Netherlands
Conference papers ineris-03237739v1

In Silico Design of Sugar-based Surfactants

Guillaume Fayet , Patricia Rotureau
International symposium on green chemistry (ISGC 2019), May 2019, La Rochelle, France
Conference papers ineris-03237714v1

Investigation of ammonium nitrate contaminants based on computational chemistry approaches

Eleonora Menicacci , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
Journées "Théorie, Modélisation et Simulations" (JMTS 2018), May 2018, Paris, France
Conference papers ineris-01853195v1

Compréhension et prédiction des mécanismes d’incompatibilités chimiques à l’aide de la DFT

Eleonora Menicacci , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
16. Rencontre des Chimistes Théoriciens Francophones (RCTF 2018), Oct 2018, Toulouse, France. pp.65
Conference papers ineris-03239675v1

Modélisation à l’échelle moléculaire pour la maîtrise des risques industriels

Guillaume Fayet , Patricia Rotureau
16. Rencontre des Chimistes Théoriciens Francophones (RCTF 2018), Oct 2018, Toulouse, France. pp.20
Conference papers ineris-03239674v1

Estimating the flammability of liquid mixtures using QSPR models

Guillaume Fayet , Théophile Gaudin , Patricia Rotureau
10. World Congress of chemical engineering (WCCE), Oct 2017, Barcelone, Spain
Conference papers ineris-01853127v1

Predictive methods for determining the thermal decomposition properties of hazardous substances

Guillaume Fayet , K.D. Wehrstedt , A. Knorr , Patricia Rotureau
10. World Congress of chemical engineering (WCCE), Oct 2017, Barcelone, Spain
Conference papers ineris-01853149v1

Evaluation of hazardous properties of substances by QSPR models : case of thermal stability of organic peroxides

Guillaume Fayet , Patricia Rotureau
16. Congrès de la Société Française de Génie des Procédés (SFGP 2017), Jul 2017, Nancy, France. pp.860
Conference papers ineris-01853503v1

Predictive methods for determining the decomposition properties of hazardous substances : from development to experimental verification - HAZPRED Project

Patricia Rotureau
5. SAFERA Symposium "Emergence of a New Collaborative Work Programme on Industrial Safety", May 2017, Bilbao, Spain
Conference papers ineris-01853101v1

Modèles QSPR pour la prédiction des propriétés des tensioactifs dérivés de sucre

Théophile Gaudin , Guillaume Fayet , Patricia Rotureau , Isabelle Pezron
16. Congrès de la Société Française de Génie des Procédés (SFGP 2017), Jul 2017, Nancy, France. pp.184
Conference papers ineris-01853502v1

New QSPR models to predict the amphiphilic properties of sugar based surfactants

Guillaume Fayet , Théophile Gaudin , Patricia Rotureau , Isabelle Pezron
International symposium on green chemistry (ISGC 2017), May 2017, La Rochelle, France
Conference papers ineris-01853445v1

Maîtriser les risques liés aux nanomatériaux : outils et dispositif financier

Patricia Rotureau , Michel Fayet
Salon Chimexpo, Oct 2016, Avignon, France
Conference papers ineris-01853062v1

QSPR models to predict hazardous physico-chemical properties of reactive substances for REACH

Patricia Rotureau , Guillaume Fayet
17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.66
Conference papers ineris-01854241v1

La modélisation moléculaire pour l'évaluation de la sécurité des substances et des procédés

Patricia Rotureau , Michel Fayet
Salon Chimexpo, Oct 2016, Avignon, France
Conference papers ineris-01853061v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Michel Fayet , Vinca Prana , Carlos Nieto-Draghi , Carlo Adamo
Séminaire IFPEN - SFGP "Données thermodynamiques : production, cohérence et impact sur le dimensionnement des procédés industriels", Apr 2016, Rueil-Malmaison, France
Conference papers ineris-01853063v1

Predictive methods for determining the decomposition properties of hazardous substances : from development to experimental verification (HAZPRED)

Patricia Rotureau , Guillaume Fayet
4. SAFERA Symposium "Emergence of a new collaborative work programme on industrial safety", Apr 2016, Athene, Greece
Conference papers ineris-01854332v1

Prediction of the flash points of organic mixtures by QSPR models

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.16
Conference papers ineris-01854239v1

Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau
17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.65
Conference papers ineris-01854240v1
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QSPR model for regulatory purpose : from development to integration into the QSAR toolbox

Guillaume Fayet , Patricia Rotureau
15. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2016, Freiburg, Germany. pp.79-84, ⟨10.3303/CET1648014⟩
Conference papers ineris-01862947v1

La modélisation moléculaire pour l'évaluation de la sécurité des substances et des procédés

Guillaume Fayet , Patricia Rotureau
Demi-Journée modélisation et simulation en agro-ressources, Jan 2016, Reims, France
Conference papers ineris-01853021v1

Predictive models for amphiphilic properties of sugar-based surfactants

Théophile Gaudin , Guillaume Fayet , Patricia Rotureau , Isabelle Pezron
14. International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD 2016), May 2016, Porto, Portugal
Conference papers ineris-01854177v1
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Molecular modeling as a complementary approach of experimental evaluation of incompatibilities of ammonium nitrate

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
15. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2016, Freiburg, Germany. pp.145-150, ⟨10.3303/CET1648025⟩
Conference papers ineris-01862948v1

QSPR models for the prediction of physico-chemical hazards of substances

Guillaume Fayet , Patricia Rotureau
Conférence internationale INRS "Le risque chimique : méthodes et techniques innovantes", Apr 2015, Nancy, France. pp.102
Conference papers ineris-01855050v1

Molecular modeling as a complement of experimental safety evaluation of products and processes

Guillaume Fayet , Patricia Rotureau
10. European Congress of Chemical Engineering (ECCE 10), Sep 2015, Nice, France. pp.234
Conference papers ineris-01855125v1

QSPR models as tools for predicting physico-chemical properties for REACH

Guillaume Fayet , Patricia Rotureau
10. European Congress of Chemical Engineering (ECCE 10), Sep 2015, Nice, France. pp.1184
Conference papers ineris-01855126v1

How to use QSPR type approaches to predict the properties of green chemicals

Guillaume Fayet , Patricia Rotureau
3. International symposium on green chemistry (ISGC 2015), May 2015, La Rochelle, France
Conference papers ineris-01852925v1

Data analysis of sugar-based surfactant properties : towards quantitative structure property relationships

Théophile Gaudin , H. Lu , E. van Hecke , A. Drelich , T.T. Dao
Séminaire PIVERT, Jun 2015, Compiègne, France
Conference papers ineris-01855083v1

On the use of QSPR models to predict the hazardous properties of liquid mixtures

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
28. European Symposium on Applied Thermodynamics (ESAT 2015), Jun 2015, Athène, Greece
Conference papers ineris-01852965v1

Data analysis of sugar-based surfactant properties : towards quantitative structure property relationships

Théophile Gaudin , H. Lu , E. van Hecke , A. Drelich , T.T. Dao
10. World Surfactant Congress and Business Convention, Jun 2015, Istanbul, Turkey
Conference papers ineris-01855082v1

Apport de la modélisation moléculaire pour l’évaluation de la sécurité des produits et des procédés

Patricia Rotureau , Stefania Cagnina , Stefania Di Tommaso , Guillaume Fayet , Carlo Adamo
Conférence internationale INRS "Le risque chimique : méthodes et techniques innovantes", Apr 2015, Nancy, France. pp.157
Conference papers ineris-01855051v1

Towards QSPR models for amphiphilic properties of sugar-based surfactants

Théophile Gaudin , Guillaume Fayet , Patricia Rotureau , Isabelle Pezron
10. European Congress of Chemical Engineering (ECCE 10), Sep 2015, Nice, France. pp.723
Conference papers ineris-01855124v1

Prediction of physico-chemical properties of amines based on QSPR models

Guillaume Fayet , Patricia Rotureau
16. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2014), Jun 2014, Milan, Italy. pp.121
Conference papers ineris-01855532v1

Prediction of thermal stability of organic peroxides for REACH

Patricia Rotureau , Vinca Prana , Guillaume Fayet , D. Andre , Carlo Adamo
16. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2014), Jun 2014, Milan, Italy. pp.63
Conference papers ineris-01855533v1

Prédire les propriétés physico-chimiques dangereuses des substances chimiques à l'aide de modèles QSPR

Guillaume Fayet , Patricia Rotureau
14. Rencontre des Chimistes Théoriciens Francophones (RCTF 2014), Jun 2014, Paris, France. pp.99
Conference papers ineris-01855632v1

Theoretical approach to better understand industrial risks linked to the incompatibilities of ammonium nitrate

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
10. Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), Oct 2014, Santiago, Chile
Conference papers ineris-01855596v1

Détermination des propriétés comburantes des produits par DSC

Douglas Carson , Francis Lemaire , Jean-Luc Morancais , Patricia Rotureau
45. Journées de Calorimétrie et d'Analyse Thermique (JCAT 45), May 2014, Rouen, France
Conference papers ineris-01852888v1

Prediction of mixture properties based on QSPR models : the flash point of organic mixtures as a test case

Théophile Gaudin , Patricia Rotureau , Guillaume Fayet
10. Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), Oct 2014, Santiago, Chile
Conference papers ineris-01855594v1

Etude DFT des mécanismes d'incompatibilités chimiques impliquant le nitrate d'ammonium

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
14. Rencontre des Chimistes Théoriciens Francophones (RCTF 2014), Jun 2014, Paris, France. pp.36
Conference papers ineris-01855631v1

Prediction of hazardous physico-chemical properties of chemicals using QSPR models

Guillaume Fayet , Carlo Adamo , Patricia Rotureau
10. Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), Oct 2014, Santiago, Chile
Conference papers ineris-01855595v1

Influence d'antioxydants dans le mécanisme d'oxydation de l'éther éthylique : étude théorique et expérimentale

Stefania Di Tommaso , Patricia Rotureau , Peggy Gruez , Wassila Benaissa , Carlo Adamo
14. Congrès de la Société Française de Génie des Procédés "Les sciences du génie des procédés pour une industrie durable" (SFGP 2013), Oct 2013, Lyon, France
Conference papers ineris-00971258v1
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Study of incompatibility of ammonium nitrate and its mechanism of decomposition by theoretical approach

Stefania Cagnina , Patricia Rotureau , Carlo Adamo
14. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, May 2013, Florence, Italy. pp.823-828, ⟨10.3303/CET1331138⟩
Conference papers ineris-00976243v1

Prediction of thermal properties of organic peroxides using QSPR models

Vinca Prana , Patricia Rotureau , Guillaume Fayet , Carlo Adamo
6. Joint Sheffield Conference on Chemoinformatics, Jul 2013, Sheffield, United Kingdom
Conference papers ineris-00971215v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo
Congrès annuel de la Société Française de Toxicologie "Les Nouvelles Approches en Evaluation du Risque : TTC, MOA, MOS, MOE, WOE, QSAR, et Read Across", Nov 2013, Paris, France
Conference papers ineris-00971235v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo
14. Congrès de la Société Française de Génie des Procédés "Les sciences du génie des procédés pour une industrie durable" (SFGP 2013), Oct 2013, Lyon, France
Conference papers ineris-00971257v1

Predicting the physico-chemical properties of chemicals based on QSPR models

Guillaume Fayet , Vinca Prana , Carlo Adamo , Patricia Rotureau
9. European congress of chemical engineering (ECCE 9), Apr 2013, La Haye, Netherlands
Conference papers ineris-00971124v1

QSPR models for the prediction of explosive properties of nitro compounds

Guillaume Fayet , Patricia Rotureau
39. International Pyrotechnics Seminar, May 2013, Valencia, Spain. pp.NC
Conference papers ineris-00971166v1

Compréhension des mécanismes d'incompatibilité chimiques impliquant le nitrate d'ammonium par modélisation moléculaire

Stefania Cagnina , Patricia Rotureau , Guillaume Fayet , Guy Marlair , Carlo Adamo
14. Congrès de la Société Française de Génie des Procédés "Les sciences du génie des procédés pour une industrie durable" (SFGP 2013), Oct 2013, Lyon, France
Conference papers ineris-00971256v1
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Prediction of physico-chemical properties for REACH based on QSPR models

Guillaume Fayet , Patricia Rotureau , Vinca Prana , Carlo Adamo
14. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, May 2013, Florence, Italy. pp.925-930, ⟨10.3303/CET1331155⟩
Conference papers ineris-00976244v1

QSPR prediction of physico-chemical properties for REACH

John C. Dearden , Patricia Rotureau , Guillaume Fayet
15. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012), Jun 2012, Tallinn, Estonia
Conference papers ineris-00971003v1
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A mechanistic and experimental study of the diethyl ether oxidation

Carlo Adamo , Patricia Rotureau , Stefania Di Tommaso , Wassila Benaissa , Peggy Gruez
AIChE Spring Meeting 2012 & 8. Global Congress on Process Safety (GCPS), Apr 2012, Houston, United States. pp.NC
Conference papers ineris-00976232v1

Prediction of physico-chemical properties in the context of the French PREDIMOL project

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo
15. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012), Jun 2012, Tallinn, Estonia
Conference papers ineris-00971007v1

Global and local QSPR models to predict the impact sensitivity of nitro compounds

Guillaume Fayet , Patricia Rotureau , Vinca Prana , Carlo Adamo
AIChE Spring Meeting 2012 & 8. Global Congress on Process Safety (GCPS), Apr 2012, Houston, United States. pp.NC
Conference papers ineris-00970939v1

Prediction of impact sensivity of nitro energetic compounds using QSPR approaches

Vinca Prana , Guillaume Fayet , Patricia Rotureau , Carlo Adamo
14. Seminar on New Trends in Research of Energetic Materials (NTREM), Apr 2011, Pardubice, Czech Republic. pp.305-315
Conference papers ineris-00970774v1

A mechanistic and kinetic study of the DEE oxidation

Stefania Di Tommaso , Patricia Rotureau , B. Sirjean , P.A. Glaude , R. Fournet
7. International conference on chemical kinetics, Jul 2011, Cambridge, United States
Conference papers ineris-00970891v1

Etude théorique et expérimentale de l'auto-oxydation de l'éther éthylique

Patricia Rotureau , Stefania Di Tommaso , Alexis Vignes , Wassila Benaissa , Carlo Adamo
13. Congrès de la Société Française de Génie des Procédés "Des procédés au service du produit au coeur de l'Europe" (SFGP 2011), Nov 2011, Lille, France
Conference papers ineris-00970900v1

Prediction of the physico-chemical properties of nitroaromatic compounds using QSPR models

Guillaume Fayet , Patricia Rotureau , Carlo Adamo
14. Seminar on New Trends in Research of Energetic Materials (NTREM), Apr 2011, Pardubice, Czech Republic. pp.616-622
Conference papers ineris-00970773v1

QSPR prediction of impact sensitivity of nitro energetic compounds

Vinca Prana , Guillaume Fayet , Patricia Rotureau , Carlo Adamo
37. International Pyrotechnics seminar & 10. International GTPS seminar (EUROPYRO 2011), May 2011, Reims, France. pp.NC
Conference papers ineris-00970767v1

QSPR prediction of explosibility properties of chemical substances within the framework of REACH

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
14. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2010), May 2010, Montréal, Canada
Conference papers ineris-00970626v1
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Development of a new QSPR based tool to predict explosibility properties of chemical substances within the framework of REACH and GHS

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
13. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2010, Bruges, Belgium. pp.387-390
Conference papers ineris-00973567v1
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Study of the peroxidation mechanism of diethyl ether (DEE)

S. Di Tommaso , Patricia Rotureau , Alexis Vignes , M. Alzerreca , Wassila Benaissa
13. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2010, Bruges, Belgium. pp.327-333
Conference papers ineris-00973569v1
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Biodiesel : a case study of the impact of new rules regarding the classification and labelling of physical and chemical properties of chemicals

Agnès Janes , Guy Marlair , Patricia Rotureau
13. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2010, Bruges, Belgium. pp.423-426
Conference papers ineris-00973570v1

Predicting explosibility properties of chemicals from quantitative structure-property relationships

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
AIChE Spring Meeting 2009 & 5. Global Congress on Process Safety & 43. Loss Prevention Symposium, Apr 2009, Tampa, United States. pp.NC
Conference papers ineris-00970447v1

Theoretical study of the peroxidation mechanism of diethyl ether (DEE)

S. Di Tommaso , Patricia Rotureau , Carlo Adamo
13. International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09), Aug 2009, Lyon, France
Conference papers ineris-00970504v1

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

Guillaume Fayet , Laurent Joubert , Patricia Rotureau , Carlo Adamo
13. International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09), Aug 2009, Lyon, France
Conference papers ineris-00970503v1

Development of predictive methods for screening explosibility properties of chemical substances

Patricia Rotureau , Guillaume Fayet
EOS Meeting 2008, May 2008, Stockholm, Sweden
Conference papers ineris-00970336v1

Development of a QSPR method for the prediction of chemicals explosibility

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
ACS National Meeting, Apr 2008, La Nouvelle-Orléans, United States
Conference papers ineris-00970344v1

Quantitative structure-property relationship studies for predicting explosibility of nitroaromatic compounds

Guillaume Fayet , Patricia Rotureau , Laurent Joubert , Carlo Adamo
35. International Pyrotechnics Seminar (IPS 2008), Jul 2008, Fort Collins, United States. pp.669-676
Conference papers ineris-00970371v1
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La maîtrise des risques technologiques comme indicateur de développement durable des nouvelles filières énergétiques : une réflexion assise sur le cas des biocarburants

Guy Marlair , Patricia Rotureau , Anne-Lise Fevre
1. Congrès International sur l'ingénierie des risques industriels (CIRI 2007), Dec 2007, Montréal, Canada. pp.433-455
Conference papers ineris-00976202v1

Research at INERIS in the field of biofuels

Guy Marlair , Patricia Rotureau
5. International Seminar on Fire and Explosion Hazards, Apr 2007, Edimbourg, United Kingdom
Conference papers ineris-00970213v1
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Biofuels for transport in the 21th century : why fire safety is a real issue

Guy Marlair , Patricia Rotureau , Hervé Breulet , Sylvain Brohez
11. International Conference fire and material, Jan 2007, San Francisco, United States. pp.NC
Conference papers ineris-00976177v1

How to use QSPR models to help the design and the safety of energetic materials

Guillaume Fayet , Patricia Rotureau
SHUKLA, M.; BODDU, V.M.; STEEVENS, J.; REDDY, D.; LESZCZYNSKI, J. Energetic Materials. From cradle to grave, Springer, pp.67-90, 2017, 9783319592060. ⟨10.1007/978-3-319-59208-4_3⟩
Book sections ineris-01863948v1