A review of ASTM CHETAH 7.0 hazard evaluation criteria, Journal of Loss Prevention in the Process Industries, vol.8, issue.5, pp.261-264, 1995. ,
DOI : 10.1016/0950-4230(95)00014-R
On the estimation of hazard potential for chemical substances, Process Safety Prog, pp.168-172, 1996. ,
The influence of chemical structure on exothermic decomposition, Thermochimica Acta, vol.187, pp.133-149, 1991. ,
DOI : 10.1016/0040-6031(91)87188-3
Prediction of thermal hazards of chemical reactions, Journal of Loss Prevention in the Process Industries, vol.12, issue.5, pp.391-398, 1999. ,
DOI : 10.1016/S0950-4230(99)00011-X
Prediction of impact sensitivity of nitroaliphatic, nitroaliphatic containing other functional groups and nitrate explosives, Journal of Hazardous Materials, vol.148, issue.3, pp.648-652, 2007. ,
DOI : 10.1016/j.jhazmat.2007.03.022
Prediction of reactive hazards based on molecular structure, Journal of Hazardous Materials, vol.98, issue.1-3, pp.98-113, 2003. ,
DOI : 10.1016/S0304-3894(02)00314-X
QSAR prediction of toxicity of nitrobenzenes, Bioorganic & Medicinal Chemistry, vol.9, issue.11, pp.3035-3040, 2001. ,
DOI : 10.1016/S0968-0896(01)00211-5
Comparative QSAR Analysis of Estrogen Receptor Ligands, Chemical Reviews, vol.99, issue.3, pp.723-744, 1999. ,
DOI : 10.1021/cr980018g
The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery, Briefings in Bioinformatics, vol.3, issue.1, pp.73-86, 2002. ,
DOI : 10.1093/bib/3.1.73
Comparative QSAR and the radical toxicity of various functional groups, Chem. Rev, vol.102, pp.2585-2605, 2002. ,
Quantitative structure-activity relationships and ecological risk assessment: an overview of predictive aquatic toxicology research, Toxicology Letters, vol.79, issue.1-3, pp.229-237, 1995. ,
DOI : 10.1016/0378-4274(95)03374-T
Quantitative structure???property relationships in pharmaceutical research ??? Part 1, Pharmaceutical Science & Technology Today, vol.3, issue.1, pp.28-35, 2000. ,
DOI : 10.1016/S1461-5347(99)00214-X
Quantitative structure???property relationships in pharmaceutical research ??? Part 2, Pharmaceutical Science & Technology Today, vol.3, issue.2, pp.50-57, 2000. ,
DOI : 10.1016/S1461-5347(99)00215-1
QSPR: the correlation and quantitative prediction of chemical and physical properties from structure, Chemical Society Reviews, vol.24, issue.4, pp.279-287, 1995. ,
DOI : 10.1039/cs9952400279
QSPR as a means of predicting and understanding chemical and physical properties in terms of structure, Pure and Applied Chemistry, vol.69, issue.2 ,
DOI : 10.1351/pac199769020245
Prediction of physicochemical properties based on neural network modelling, Advanced Drug Delivery Reviews, vol.55, issue.9, pp.1163-1183, 2003. ,
DOI : 10.1016/S0169-409X(03)00117-0
Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives, Chemical Reviews, vol.93, issue.8, pp.2667-2692, 1993. ,
DOI : 10.1021/cr00024a005
Thermal Hazards of Chemical Reactions, 1994. ,
Prediction of the thermal decomposition property of polymers using quantum chemical descriptors, European Polymer Journal, vol.43, issue.3 ,
DOI : 10.1016/j.eurpolymj.2006.12.031
Predicting activation energy of thermolysis of polynitro arenes through molecular structure, Journal of Hazardous Materials, vol.160, issue.1, pp.160-142, 2008. ,
DOI : 10.1016/j.jhazmat.2008.02.095
Chemometric analysis of nonlinear optical chromophores structure and thermal stability, Journal of Molecular Structure: THEOCHEM, vol.539, issue.1-3, pp.75-81, 2001. ,
DOI : 10.1016/S0166-1280(00)00774-0
Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids, Thermochimica Acta, vol.465, issue.1-2, pp.40-47, 2007. ,
DOI : 10.1016/j.tca.2007.09.003
Neural Networks in Chemistry, Angewandte Chemie International Edition in English, vol.32, issue.4, pp.503-527, 1993. ,
DOI : 10.1002/anie.199305031
Genetic algorithms in chemometrics and chemistry: a review, J ,
Molecular Descriptors in QSAR/QSPR, 2000. ,
Effective use of differential scanning calorimetry in reactive chemicals hazard evaluation, Process Safety Prog, pp.51-58, 2007. ,
Chemical incompatibility of nitrocompounds, Journal of Hazardous Materials, vol.53, issue.1-3, pp.53-183, 1997. ,
DOI : 10.1016/S0304-3894(96)01829-8
Runaway Reaction Hazards in Processing Organic Nitro Compounds, Organic Process Research & Development, vol.2, issue.1, pp.27-33, 1998. ,
DOI : 10.1021/op970035s
Quantum-Chemical Descriptors in QSAR/QSPR Studies, Chemical Reviews, vol.96, issue.3, pp.1027-1043, 1996. ,
DOI : 10.1021/cr950202r
Application of Transition State Theory for Thermal Stability Prediction, Industrial & Engineering Chemistry Research, vol.42, issue.7, pp.42-1341, 2003. ,
DOI : 10.1021/ie020568b
A relationship between impact sensitivity and the electrostatic potentials at the midpoints of C???NO2 bonds in nitroaromatics, Chemical Physics Letters, vol.168, issue.2 ,
DOI : 10.1016/0009-2614(90)85118-V
A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules, The Journal of Physical Chemistry A, vol.106, issue.9, pp.1770-1783, 2002. ,
DOI : 10.1021/jp012602q
Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules, Chemical Physics Letters, vol.116, issue.5 ,
DOI : 10.1016/0009-2614(85)80199-8
Relationships between dissociation energies and electrostatic potentials of C???NO2 bonds: applications to impact sensitivities, Journal of Molecular Structure, vol.376, issue.1-3 ,
DOI : 10.1016/0022-2860(95)09066-5
Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules, Journal of Molecular Structure: THEOCHEM, vol.583, issue.1-3, pp.583-69, 2002. ,
DOI : 10.1016/S0166-1280(01)00782-5
Towards improved models to rationalize and estimate the decomposition temperatures of nitroalkanes, nitramines and nitric esters, Thermochimica Acta, vol.426, issue.1-2, pp.123-129, 2005. ,
DOI : 10.1016/j.tca.2004.07.012
The oxygen balance criteria for thermal hazards assessment, Process Safety Prog, pp.29-31, 1995. ,
Les explosifs occasionnels -Tomes 1 et 2, 1987. ,
Conceptual Density Functional Theory, Conceptual density functional theory, pp.1793-1873, 2003. ,
DOI : 10.1021/cr990029p
URL : https://hal.archives-ouvertes.fr/hal-01187515
Chemical reactivity indexes in density functional theory, J. Comput ,
URL : https://hal.archives-ouvertes.fr/hal-00006867
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms, Physica, 1 (1934) 104-113 ; in C, J. Cramer, Essentials of Computational Chemistry, 2002. ,
A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities, The Journal of Chemical Physics, vol.2, issue.11, pp.782-793, 1934. ,
DOI : 10.1063/1.1749394
Absolute hardness: companion parameter to absolute electronegativity, Journal of the American Chemical Society, vol.105, issue.26, pp.7512-7516, 1983. ,
DOI : 10.1021/ja00364a005
Application of quantum chemical descriptor in quantitative structure activity and structure property relationship, Chemical Physics Letters, vol.323, issue.1-2, pp.323-59, 2000. ,
DOI : 10.1016/S0009-2614(00)00488-7
Electrophilicity Index, Journal of the American Chemical Society, vol.121, issue.9, pp.1922-1924, 1999. ,
DOI : 10.1021/ja983494x
Electrophilicity index as a possible descriptor of biological activity, Bioorganic & Medicinal Chemistry, vol.12, issue.21, pp.5533-5543, 2004. ,
DOI : 10.1016/j.bmc.2004.08.013
Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, pp.6158-6170, 1999. ,
DOI : 10.1063/1.478522
Natural population analysis, The Journal of Chemical Physics, vol.83, issue.2, pp.735-746, 1985. ,
DOI : 10.1063/1.449486
Influence of the substituent on major decomposition channels of the NO 2 group in para-substituted nitrobenzenes: a tandem mass spectrometric study, J. Phys. Org. Chem, pp.12-819, 1999. ,
Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes, The Journal of Physical Chemistry A, vol.112, issue.17, pp.4054-4059, 2008. ,
DOI : 10.1021/jp800043x
URL : https://hal.archives-ouvertes.fr/ineris-00963113
-Nitrotoluene, The Journal of Physical Chemistry A, vol.110, issue.33 ,
DOI : 10.1021/jp0623591
URL : https://hal.archives-ouvertes.fr/hal-00109057
Mechanism of Thermal Unimolecular Decomposition of TNT (2,4,6-Trinitrotoluene):?? A DFT Study, The Journal of Physical Chemistry A, vol.111, issue.43, pp.11074-11083, 2007. ,
DOI : 10.1021/jp072121s