G. Fayet

发表

QSPR prediction of physico-chemical properties for REACH

J. Dearden, P. Rotureau, G. Fayet, 2013, SAR and QSAR in environmental research.

Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides

P. Rotureau, G. Fayet, C. Adamo, 2017, Molecular informatics.

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.

P. Rotureau, G. Fayet, C. Adamo, 2009, Journal of hazardous materials.

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

P. Rotureau, G. Fayet, C. Adamo, 2011, Journal of molecular modeling.

On the development of QSPR models for regulatory frameworks: The heat of decomposition of nitroaromatics as a test case

P. Rotureau, G. Fayet, C. Adamo, 2013 .

Prediction of the thermal decomposition of organic peroxides by validated QSPR models.

P. Rotureau, G. Fayet, C. Adamo, 2014, Journal of hazardous materials.

Development of simple QSPR models for the impact sensitivity of nitramines

P. Rotureau, G. Fayet, 2014 .

Proposal of a new risk assessment method for the handling of powders and nanomaterials

G. Fayet, L. Gridelet, P. Delbecq, 2014, Industrial health.

Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds

P. Rotureau, G. Fayet, C. Adamo, 2012 .

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

P. Rotureau, G. Fayet, C. Adamo, 2012 .

Conformations of n-alkyl-α/β-d-glucopyranoside surfactants: Impact on molecular properties

P. Rotureau, G. Fayet, T. Gaudin, 2017 .

Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds.

P. Rotureau, G. Fayet, B. Minisini, 2014, Physical chemistry chemical physics : PCCP.

New QSPR Models to Predict the Critical Micelle Concentration of Sugar-Based Surfactants

P. Rotureau, G. Fayet, T. Gaudin, 2016 .

First QSPR models to predict the thermal stability of potential self-reactive substances

P. Rotureau, G. Fayet, A. Knorr, 2022, Process Safety and Environmental Protection.

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

P. Rotureau, G. Fayet, C. Adamo, 2009 .

Flash point of binary mixtures of chlorinated hydrocarbons with toluene and their predictability with existing mixing rule

P. Rotureau, G. Fayet, B. Tribouilloy, 2019, Process Safety Progress.

Theoretical and Experimental Study of the Reaction between Ammonium Nitrate and Sodium Salts

P. Rotureau, G. Fayet, C. Adamo, 2016 .

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

P. Rotureau, G. Fayet, C. Adamo, 2010, Journal of molecular modeling.

New QSPR Models to Predict the Flammability of Binary Liquid Mixtures

P. Rotureau, G. Fayet, 2019, Molecular informatics.

Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calcium Carbonate and Calcium Sulfate as Case Studies

P. Rotureau, G. Fayet, C. Adamo, 2020, ACS omega.

Modeling Chemical Incompatibility: Ammonium Nitrate and Sodium Salt of Dichloroisocyanuric Acid as a Case Study

P. Rotureau, G. Fayet, C. Adamo, 2014 .

Estimating the Adsorption Efficiency of Sugar-Based Surfactants From QSPR Models

P. Rotureau, G. Fayet, T. Gaudin, 2019, International Journal of Quantitative Structure-Property Relationships.

Investigating the impact of sugar-based surfactants structure on surface tension at critical micelle concentration with structure-property relationships.

P. Rotureau, G. Fayet, T. Gaudin, 2018, Journal of colloid and interface science.

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study

G. Fayet, C. Adamo, Vincent Tognetti, 2010 .

Impact of the chemical structure on amphiphilic properties of sugar-based surfactants: A literature overview.

P. Rotureau, G. Fayet, T. Gaudin, 2019, Advances in colloid and interface science.

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

G. Fayet, P. Raybaud, H. Toulhoat, 2009 .

Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes

G. Fayet, S. Tommaso, T. L. Bahers, 2010 .

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

P. Rotureau, G. Fayet, C. Adamo, 2015, Chemical reviews.

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

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2013, Physical chemistry chemical physics : PCCP.

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

P. Rotureau, G. Fayet, I. Pezron, 2021, Journal of Dispersion Science and Technology.

Anticipating Dissolution Issues of Sugar-Based Surfactants through a Decision Tree Approach

P. Rotureau, G. Fayet, T. Gaudin, 2018, Journal of Surfactants and Detergents.

Density functional theory characterisation of 4-hydroxyazobenzene

G. Fayet, J. Bardeau, F. Tsobnang, 2007, Journal of molecular modeling.

Molecular Modeling as a Complementary Approach of Experimental Evaluation of Incompatibilities of Ammonium Nitrate

P. Rotureau, G. Fayet, C. Adamo, 2016 .

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2008, The journal of physical chemistry. A.

A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

P. Rotureau, G. Fayet, C. Adamo, 2009, The journal of physical chemistry. A.

Evaluation of heats of combustion of ionic liquids through use of existing and purpose-built models

Guillaume Fayet, Guy Marlair, Christophe Len, 2012 .

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

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2010, Journal of molecular graphics & modelling.

How to use QSPR‐type approaches to predict properties in the context of Green Chemistry

Patricia Rotureau, Guillaume Fayet, P. Rotureau, 2016 .

Prediction of Physico-chemical Properties for Reach Based on Qspr Models

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2013 .

Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds.

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2012, Journal of hazardous materials.

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2009 .

Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris

Patricia Rotureau, Guillaume Fayet, P. Rotureau, 2020, Molecular informatics.

Exposure assessment of Nanomaterials at production sites by a Short Time Sampling (STS) approach : Strategy and first results of measurement campaigns

G. Fayet, O. Aguerre-Chariol, M. Morgeneyer, 2018 .

Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures

P. Rotureau, G. Fayet, T. Gaudin, 2015 .

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

P. Rotureau, G. Fayet, C. Adamo, 2015, Chemical reviews.

How to Use QSPR Models to Help the Design and the Safety of Energetic Materials

Patricia Rotureau, Guillaume Fayet, P. Rotureau, 2017 .

Combining mixing rules with QSPR models for pure chemicals to predict the flash points of binary organic liquid mixtures

Guillaume Fayet, Théophile Gaudin, Patricia Rotureau, 2015 .

Nanomaterials Risk Assessment in the Process Industries: Evaluation and Application of Current Control Banding Methods

Dominique Fleury, G. Fayet, Alexis Vignes, 2013 .