Philippe Ungerer - Publications

Affiliations: 
1999 Universite Paris-Sud 

28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Nieto-Draghi C, Fayet G, Creton B, Rozanska X, Rotureau P, de Hemptinne JC, Ungerer P, Rousseau B, Adamo C. A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews. PMID 26624238 DOI: 10.1021/Acs.Chemrev.5B00215  0.56
2015 Rozanska X, Ungerer P, Leblanc B, Saxe P, Wimmer E. 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. DOI: 10.2516/Ogst/2014041  0.56
2014 Rozanska X, Stewart JJP, Ungerer P, Leblanc B, Freeman C, Saxe P, Wimmer E. 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. DOI: 10.1021/Je500201Y  0.56
2012 Aquing M, Ciotta F, Creton B, Féjean C, Pina A, Dartiguelongue C, Trusler JPM, Vignais R, Lugo R, Ungerer P, Nieto-Draghi C. Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach Energy & Fuels. 26: 2220-2230. DOI: 10.1021/Ef300106Z  0.52
2008 Bourasseau E, Lachet V, Desbiens N, Maillet JB, Teuler JM, Ungerer P. Thermodynamic behavior of the CO2 + NO2/N2O4 mixture: a Monte Carlo simulation study. The Journal of Physical Chemistry. B. 112: 15783-92. PMID 19367990 DOI: 10.1021/Jp8068255  0.68
2008 Pérez-Pellitero J, Bourasseau E, Demachy I, Ridard J, Ungerer P, Mackie AD. Anisotropic united-atoms (AUA) potential for alcohols. The Journal of Physical Chemistry. B. 112: 9853-63. PMID 18646801 DOI: 10.1021/Jp802282P  0.68
2008 Hadj-Kali MK, Gerbaud V, Joulia X, Lacaze-Dufaure C, Mijoule C, Ungerer P. Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model. Journal of Molecular Modeling. 14: 571-80. PMID 18478282 DOI: 10.1007/S00894-008-0301-4  0.48
2007 Ibergay C, Ghoufi A, Goujon F, Ungerer P, Boutin A, Rousseau B, Malfreyt P. 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. PMID 17677073 DOI: 10.1103/Physreve.75.051602  0.44
2007 Pérez-Pellitero J, Ungerer P, Mackie AD. An anisotropic united atoms (AUA) potential for thiophenes. The Journal of Physical Chemistry. B. 111: 4460-6. PMID 17408254 DOI: 10.1021/Jp068570U  0.68
2007 Bonnaud P, Nieto-Draghi C, Ungerer P. Anisotropic united atom model including the electrostatic interactions of benzene. The Journal of Physical Chemistry. B. 111: 3730-41. PMID 17388536 DOI: 10.1021/Jp067695W  0.52
2007 Ungerer P, Nieto-Draghi C, Lachet V, Wender A, Lella Ad, Boutin A, Rousseau B, Fuchs AH. Molecular simulation applied to fluid properties in the oil and gas industry Molecular Simulation. 33: 287-304. DOI: 10.1080/08927020701245509  0.68
2007 Perez-Pellitero J, Ungerer P, Mackie AD. Effective critical point location: application to thiophenes Molecular Simulation. 33: 777-785. DOI: 10.1080/08927020701209919  0.68
2007 Nieto-Draghi C, Bonnaud P, Ungerer P. Anisotropic united atom model including the electrostatic interactions of methylbenzenes. II. Transport properties Journal of Physical Chemistry C. 111: 15942-15951. DOI: 10.1021/Jp073715Y  0.52
2007 Nieto-Draghi C, Bonnaud P, Ungerer P. Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. I. Thermodynamic and Structural Properties Journal of Physical Chemistry C. 111: 15686-15699. DOI: 10.1021/Jp0737146  0.52
2006 Di Lella A, Desbiens N, Boutin A, Demachy I, Ungerer P, Bellat JP, Fuchs AH. Molecular simulation studies of water physisorption in zeolites. Physical Chemistry Chemical Physics : Pccp. 8: 5396-406. PMID 17119646 DOI: 10.1039/B610621H  0.68
2006 Pérez-Pellitero J, Ungerer P, Orkoulas G, Mackie AD. Critical point estimation of the Lennard-Jones pure fluid and binary mixtures. The Journal of Chemical Physics. 125: 054515. PMID 16942234 DOI: 10.1063/1.2227027  0.56
2006 Nieto-Draghi C, Ungerer P, Rousseau B. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: improvement of transport properties. The Journal of Chemical Physics. 125: 44517. PMID 16942166 DOI: 10.1063/1.2219114  0.68
2006 Lísal M, Nezbeda I, Ungerer P, Teuler JM, Rousseau B. Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene. The Journal of Physical Chemistry. B. 110: 12083-8. PMID 16800520 DOI: 10.1021/Jp060326F  0.68
2005 Ahunbay MG, Perez-Pellitero J, Contreras-Camacho RO, Teuler JM, Ungerer P, Mackie AD, Lachet V. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons. The Journal of Physical Chemistry. B. 109: 2970-6. PMID 16851311 DOI: 10.1021/Jp045474P  0.68
2004 Nieto-Draghi C, Bonet Avalos J, Contreras O, Ungerer P, Ridard J. Dynamical and structural properties of benzene in supercritical water. The Journal of Chemical Physics. 121: 10566-76. PMID 15549940 DOI: 10.1063/1.1804942  0.52
2004 Ungerer P, Wender A, Demoulin G, Bourasseau É, Mougin P. Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H2S-rich Gases Molecular Simulation. 30: 631-648. DOI: 10.1080/08927020410001709299  0.52
2004 Contreras-Camacho,†,‡ RO, Ungerer P, Boutin aA, Mackie AD. Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 1. Benzene Journal of Physical Chemistry B. 108: 14109-14114. DOI: 10.1021/Jp048693J  0.68
2003 Pascual P, Ungerer P, Tavitian B, Pernot P, Boutin A. Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites: I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulation Physical Chemistry Chemical Physics. 5: 3684-3693. DOI: 10.1039/B304209J  0.56
2003 Hadj-Kali M, Gerbaud V, Joulia X, Boutin A, Ungerer P, Mijoule C, Roques J. Application of molecular simulation in the gibbs ensemble to predict liquid-vapor equilibrium curve of acetonitrile Computer-Aided Chemical Engineering. 14: 653-658. DOI: 10.1016/S1570-7946(03)80190-6  0.68
2003 Jensen MR, Ungerer P, De Weert B, Behar E. Crystallisation of heavy hydrocarbons from three synthetic condensate gases at high pressure Fluid Phase Equilibria. 208: 247-260. DOI: 10.1016/S0378-3812(03)00039-6  0.56
2000 Ungerer P, Beauvais C, Delhommelle J, Boutin A, Rousseau B, Fuchs AH. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes Journal of Chemical Physics. 112: 5499-5510. DOI: 10.1063/1.481116  0.56
2000 Delhommelle J, Tschirwitz C, Ungerer P, Granucci G, Millié P, Pattou D, Fuchs AH. Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols Journal of Physical Chemistry B. 104: 4745-4753. DOI: 10.1021/Jp994064B  0.56
1999 Ungerer P, Boutin A, Fuchs AH. Direct calculation of bubble points by Monte Carlo simulation Molecular Physics. 97: 523-539. DOI: 10.1080/00268979909482852  0.68
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