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Accueil Tous les numéros Volume 70 / Numéro 3 (May–June 2015) Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles, 70 3 (2015) 405-417 Références
IFP Energies nouvelles International Conference: NEXTLAB 2014 – Advances in Innovative Experimental Methodology or Simulation Tools used to Create, Test, Control and Analyse Systems, Materials and Molecules
Open Access
Numéro
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles
Volume 70, Numéro 3, May–June 2015
IFP Energies nouvelles International Conference: NEXTLAB 2014 – Advances in Innovative Experimental Methodology or Simulation Tools used to Create, Test, Control and Analyse Systems, Materials and Molecules
Page(s) 405 - 417
DOI https://doi.org/10.2516/ogst/2014041
Publié en ligne 9 décembre 2014
  • Regulation (EC) No. 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). [Google Scholar]
  • European Chemicals Agency (http://echa.europa.eu). For the list of pre-registered substances: http://echa.europa.eu/en/information-on-chemicals/pre-registered-substances. [Google Scholar]
  • http://www.cas.org/content/chemical-substances. [Google Scholar]
  • http://www.ineris.fr/predimol/. [Google Scholar]
  • Prana V., Fayet G., Rotureau P., Adamo C. (2012) Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds, J. Hazard. Mater. 235-236, 169–177. [CrossRef] [PubMed] [Google Scholar]
  • Prana V. (2013) Approches structure-propriété pour la prédiction des propriétés physico-chimiques des substances chimiques, Doctoral dissertation, Paris 6. [Google Scholar]
  • Orozco G.A., Lachet V., Nieto-Draghi C., Mackie A.D. (2013) A transferable force field for primary, secondary, and tertiary alcanolamines, J. Chem. Theo. Comput. 9, 2097–2103. [CrossRef] [Google Scholar]
  • Rotureau P., Fayet G., Prana V., Nieto-Draghi C., Adamo C, Rousseau B., Leblanc B., Rozanska X., Ungerer P., André D. (2012) Prediction of physico-chemical properties in the context of the French PREDIMOL project, in 15th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012), Tallinn, Estonie, 18 June. [Google Scholar]
  • Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance. These guidance documents can be obtained via the website of the European Chemicals Agency Agency (http://echa.europa.eu/about/reach_en.asp). [Google Scholar]
  • Fayet G., Rotureau P., Adamo C. (2013) On the development of QSPR models for regulatory frameworks: The heat of decomposition of nitroaromatics as a test case, J. Loss Prevention Process Ind. 26, 6, 1100–1105. [CrossRef] [Google Scholar]
  • Organisation for Economic Co-operation and Development (2007) Guidance document on the validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] models, http://search.oecd.org/officialdocuments/displaydocumentpdf/?doclanguage=en&cote=env/jm/mono(2007)2. [Google Scholar]
  • DIADEM: The DIPPR Information and Data Evaluation Manager for the Design Institute for Physical Properties, Version 6.0.0, Database 2011. [Google Scholar]
  • Mallard W.G, Linstrom P.J., (eds) (2011) NIST Chemistry WebBook; NIST Standard Reference Database Number 69;National Institute of Standards and Technology; Gaithersburg, MD, http://webbook.nist.gov. [Google Scholar]
  • Poling B.E., Prausnitz J.M., O’Connell J.P. (eds) (2007) The properties of gases and liquids, fifth International Edition, McGraw-Hill, Boston, pp. A.35–A.46. [Google Scholar]
  • Knacke O., Kubaschewski O., Hesselmann K. (1991) Thermodynamic properties of inorganic substances, Springer-Verlag, Berlin. [Google Scholar]
  • MedeA®: Materials Exploration and Design Analysis Copyright © 1998-2014 Materials Design, Inc. Version 2.14.6. http://www.materialsdesign.com. [Google Scholar]
  • Stewart J.J.P. (2012) MOPAC2012, Stewart Computational Chemistry, Colorado Springs, CO, USA, http://OpenMOPAC.net. [Google Scholar]
  • Stewart J.J.P. (2013) Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters, J. Mol. Model. 19, 1, 1–32. [CrossRef] [PubMed] [Google Scholar]
  • Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. (1989) Electronic structure calculations on workstation computers: The program system turbomole, Chem. Phys. Lett. 162, 3, 165–169. [NASA ADS] [CrossRef] [Google Scholar]
  • Becke A.D. (1988) Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38, 6, 3098. [Google Scholar]
  • Perdew J.P. (1986) Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B 33, 12, 8822. [NASA ADS] [CrossRef] [Google Scholar]
  • Lee C., Yang W., Parr R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37, 2, 785. [Google Scholar]
  • Becke A.D. (1993) Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98, 7, 5648–5652. [NASA ADS] [CrossRef] [Google Scholar]
  • Schäfer A., Huber C., Ahlrichs R. (1994) Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr, J. Chem. Phys. 100, 8, 5829–5835. [CrossRef] [Google Scholar]
  • Plimpton S. (1995) Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys. 117, 1, 1–19. [Google Scholar]
  • Sun H., Mumby S.J., Maple J.R., Hagler A.T. (1994) An ab initio CFF93 all-atom force field for polycarbonates, J. Am. Chem. Soc. 116, 7, 2978–2987. [CrossRef] [Google Scholar]
  • PCFF is distributed along with Materials Design© software package MedeA®. [Google Scholar]
  • Toukmaji A.Y., Board J.A. Jr (1996) Ewald summation techniques in perspective: a survey, Comput. Phys. Comm. 95, 2, 73–92. [CrossRef] [Google Scholar]
  • Frenkel D., Smit B. (2001) Understanding molecular simulation: from algorithms to applications, Vol. 1, Academic press. [Google Scholar]
  • Inorganic Crystal Structure Database, FIZ Karlsruhe – Leibneiz-Institut fuer Informationsinfrastruktur GmbH, http://www.fiz-karlsruhe.de/icsd_home.html. [Google Scholar]
  • Mighell A.D., Karen V.K. (1996) NIST Crystallographic Databases for Research and Analysis, J. Res.-Nat. Inst. Std. Tech. 101, 273–280. [CrossRef] [Google Scholar]
  • Villars P., Cenzual K. (2009) Pearson’s Crystal Data, Crystal Structure Database for Inorganic Compounds, Release 2012, 13. [Google Scholar]
  • Kresse G., Hafner J. (1993) Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47, 1, 558. [Google Scholar]
  • Kresse G., Furthmüller J. (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 1, 15–50. [Google Scholar]
  • Kresse G., Furthmüller J. (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 16, 11169. [NASA ADS] [CrossRef] [Google Scholar]
  • MedeA-Gibbs: Gibbs Licence IFPEN-CNRS-Université Paris-Sud [Google Scholar]
  • Weininger D. (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, J. Chem. Inf. Comput. Sci. 28, 1, 31–36. [CrossRef] [Google Scholar]
  • Rozanska X., Stewart J.P.P., Ungerer P., Leblanc B., Freeman C., Saxe P., Wimmer E. (2014) High-throughput calculations of molecular properties in the MedeA environment: Accuracy of PM7 in predicting vibrational frequencies, ideal gas entropies, heat capacities, and Gibbs free energies of organic molecules, J. Chem. Eng. Data. doi: 10.1021/je500201y. [Google Scholar]
  • Van Santen R.A., Niemantsverdriet J.W. (1995) (eds) Chemical kinetics and catalysis, Springer. [Google Scholar]
  • Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. (1989) A fifth-order perturbation comparison of electron correlation theories, Chem. Phys. Lett. 157, 6, 479–483. [NASA ADS] [CrossRef] [Google Scholar]
  • Parr R.G., Yang W. (1989) Density-functional theory of atoms and molecules, Vol. 16, Oxford University Press. [Google Scholar]
  • Prigogine J., Rice S.A. (eds) (1996) Advances in chemical physics, new methods in computational quantum mechanics, John Wiley & Sons, New York, pp. 713–714. [Google Scholar]
  • Allen M.P., Tildesley D.J., (eds) (1989) Computer simulation of liquids, Oxford University Press, pp. 24–29. [Google Scholar]
  • Hoover W.G., Moran B. (1980) Lennard-Jones triple-point bulk and shear viscosities. Green-Kubo theory, Hamiltonian mechanics, and nonequilibrium molecular dynamics, Phys. Rev. A 22, 4, 1690–1697. [CrossRef] [Google Scholar]
  • LAMMPS benchmarks and scalability efficiency evaluations on different platforms are accessible at http://lammps.sandia.gov/bench.html. [Google Scholar]
  • Fink T., Reymond J.-L. (2007) Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compounds classes, and drug discovery, J. Chem. Inf. Model. 47, 342–353. [Google Scholar]
  • Training set of the Estimation Program Interface (EPI) Suite, EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), Copyright 2000-2012 U.S. Environmental Protection Agency. [Google Scholar]
  • Computer-Aided Drug Design Group’s Chemoinformatics Tools and User Service. Downloadable structure files of the National Cancer Institute open database compounds. http://cactus.nci.nih.gov/download/nci/. [Google Scholar]

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