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List of works by Patricia Rotureau

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

scientific article

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

scientific article published in December 2009

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

scientific article published on 26 February 2014

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

scientific article published on 21 December 2010

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

scientific article published on July 23, 2012

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

scientific article published on 13 November 2009

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

scientific article published on 23 June 2009

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

scientific article published on 30 August 2012

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

scientific article published on 7 July 2011

Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools

scientific article published on 01 June 2011

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

scientific article published on 13 May 2014

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

scientific article

QSPR prediction of physico-chemical properties for REACH.

scientific article published on 25 March 2013

Radiolysis of confined water: hydrogen production at a high dose rate.

scientific article

Radiolysis of confined water: molecular hydrogen formation

scientific article published on 01 July 2005

Radiolysis of confined water: production and reactivity of hydroxyl radicals

scientific article published on 01 December 2004

Reply to the Comment on "Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds" by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614

scientific article published on 01 April 2015

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

scientific article published on 22 May 2013

Theoretical study of the decomposition reactions in substituted nitrobenzenes

scientific article published on 5 April 2008

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