Philippe Ungerer

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1999 Universite Paris-Sud 
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"Philippe Ungerer"
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Nieto-Draghi C, Fayet G, Creton B, et al. (2015) A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews
Rozanska X, Ungerer P, Leblanc B, et al. (2015) Automatic and systematic atomistic simulations in the medeaβ software environment: Application to EU-REACH | Simulations atomistiques automatiques et systématiques dans l’environnement logiciel de MedeA® : Application à EU-REACH Oil and Gas Science and Technology. 70: 405-417
Rozanska X, Stewart JJP, Ungerer P, et al. (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 Journal of Chemical and Engineering Data. 59: 3136-3143
Aquing M, Ciotta F, Creton B, et al. (2012) Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach Energy & Fuels. 26: 2220-2230
Bourasseau E, Lachet V, Desbiens N, et al. (2008) Thermodynamic behavior of the CO2 + NO2/N2O4 mixture: a Monte Carlo simulation study. The Journal of Physical Chemistry. B. 112: 15783-92
Pérez-Pellitero J, Bourasseau E, Demachy I, et al. (2008) Anisotropic united-atoms (AUA) potential for alcohols. The Journal of Physical Chemistry. B. 112: 9853-63
Hadj-Kali MK, Gerbaud V, Joulia X, et al. (2008) Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model. Journal of Molecular Modeling. 14: 571-80
Ibergay C, Ghoufi A, Goujon F, et al. (2007) Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 051602
Pérez-Pellitero J, Ungerer P, Mackie AD. (2007) An anisotropic united atoms (AUA) potential for thiophenes. The Journal of Physical Chemistry. B. 111: 4460-6
Bonnaud P, Nieto-Draghi C, Ungerer P. (2007) Anisotropic united atom model including the electrostatic interactions of benzene. The Journal of Physical Chemistry. B. 111: 3730-41
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