검색결과 : 43건
| No. | Article |
|---|---|
| 1 |
Compositional Modeling of Crude Oils Using C-10-C-36 Properties Generated by Molecular Simulation Ungerer P, Yiannourakou M, Mavromaras A, Collell J Energy & Fuels, 33(4), 2967, 2019 |
| 2 |
United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations Yiannourakou M, Ungerer P, Lachet V, Rousseau B, Teuler JM Fluid Phase Equilibria, 481, 28, 2019 |
| 3 |
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes Nieto-Draghi C, Fayet G, Creton B, Rozanska X, Rotureau P, de Hemptinne JC, Ungerer P, Rousseau B, Adamo C Chemical Reviews, 115(24), 13093, 2015 |
| 4 |
Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity Ungerer P, Collell J, Yiannourakou M Energy & Fuels, 29(1), 91, 2015 |
| 5 |
Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window Collell J, Ungerer P, Galliero G, Yiannourakou M, Montel F, Pujol M Energy & Fuels, 28(12), 7457, 2014 |
| 6 |
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 Rozanska X, Stewart JJP, Ungerer P, Leblanc B, Freeman C, Saxe P, Wimmer E Journal of Chemical and Engineering Data, 59(10), 3136, 2014 |
| 7 |
Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach Aquing M, Ciotta F, Creton B, Fejean C, Pina A, Dartiguelongue C, Trusler JPM, Vignais R, Lugo R, Ungerer P, Nieto-Draghi C Energy & Fuels, 26(4), 2220, 2012 |
| 8 |
Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling El Ahmar E, Creton B, Valtz A, Coquelet C, Lachet V, Richon D, Ungerer P Fluid Phase Equilibria, 304(1-2), 21, 2011 |
| 9 |
Anisotropic united-atoms (AUA) potential for alcohols Perez-Pellitero J, Bourasseau E, Demachy I, Ridard J, Ungerer P, Mackie AD Journal of Physical Chemistry B, 112(32), 9853, 2008 |
| 10 |
Thermodynamic Behavior of the CO2 + NO2/N2O4 Mixture: A Monte Carlo Simulation Study Bourasseau E, Lachet V, Desbiens N, Maillet JB, Teuler JM, Ungerer P Journal of Physical Chemistry B, 112(49), 15783, 2008 |