A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
Nieto-Draghi, Carlos, Fayet, Guillaume, Creton, Benoit, Rozanska, Xavier, Rotureau, Patricia, de Hemptinne, Jean-Charles, Ungerer, Philippe, Rousseau, Bernard, Adamo, Carlo
Published in Chemical reviews (23.12.2015)
Published in Chemical reviews (23.12.2015)
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Journal Article
Impact of functionalized linkers on the energy landscape of ZIFs
Galvelis, Raimondas, Slater, Ben, Chaudret, Robin, Creton, Benoit, Nieto-Draghi, Carlos, Mellot-Draznieks, Caroline
Published in CrystEngComm (01.01.2013)
Published in CrystEngComm (01.01.2013)
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Journal Article
Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling
El Ahmar, Elise, Creton, Benoit, Valtz, Alain, Coquelet, Christophe, Lachet, Véronique, Richon, Dominique, Ungerer, Philippe
Published in Fluid phase equilibria (15.05.2011)
Published in Fluid phase equilibria (15.05.2011)
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Journal Article
Role of Impurities on CO2 Injection: Experimental and Numerical Simulations of Thermodynamic Properties of Water-salt-gas Mixtures (CO2 + Co-injected Gases) Under Geological Storage Conditions
Sterpenich, Jérôme, Dubessy, Jean, Pironon, Jacques, Renard, Stéphane, Caumon, Marie-Camille, Randi, Aurélien, Jaubert, Jean-Noël, Favre, Eric, Roizard, Denis, Parmentier, Marc, Azaroual, Mohamed, Lachet, Véronique, Creton, Benoît, Parra, Teddy, Ahmar, Elise El, Coquelet, Christophe, Lagneau, Vincent, Corvisier, Jérôme, Chiquet, Pierre
Published in Energy procedia (2013)
Published in Energy procedia (2013)
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Journal Article
Inverse‐QSPR for de novo Design: A Review
Gantzer, Philippe, Creton, Benoit, Nieto‐Draghi, Carlos
Published in Molecular informatics (01.04.2020)
Published in Molecular informatics (01.04.2020)
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Journal Article
Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline
Nieto-Draghi, Carlos, Bocahut, Anthony, Creton, Benoît, Have, Pascal, Ghoufi, Aziz, Wender, Aurélie, Boutin, Anne, Rousseau, Bernard, Normand, Laurent
Published in Molecular simulation (01.02.2008)
Published in Molecular simulation (01.02.2008)
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Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach
Aquing, Michelle, Ciotta, Fausto, Creton, Benoit, Féjean, Christophe, Pina, Annabelle, Dartiguelongue, Cyril, Trusler, J. P. Martin, Vignais, Romain, Lugo, Rafael, Ungerer, Philippe, Nieto-Draghi, Carlos
Published in Energy & fuels (19.04.2012)
Published in Energy & fuels (19.04.2012)
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Journal Article
Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models
Steinmetz, David, Creton, Benoît, Lachet, Véronique, Rousseau, Bernard, Nieto-Draghi, Carlos
Published in Journal of chemical theory and computation (14.08.2018)
Published in Journal of chemical theory and computation (14.08.2018)
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Journal Article
Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review
Creton, B., Nieto-Draghi, C., Pannacci, N.
Published in Oil & gas science and technology (01.11.2012)
Published in Oil & gas science and technology (01.11.2012)
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Journal Article
Probabilistic Mean Quantitative Structure–Property Relationship Modeling of Jet Fuel Properties
Hall, Clemens, Creton, Benoit, Rauch, Bastian, Bauder, Uwe, Aigner, Manfred
Published in Energy & fuels (06.01.2022)
Published in Energy & fuels (06.01.2022)
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