- 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]
Issue |
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles
Volume 70, Number 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 | |
Published online | 09 December 2014 |
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.