| Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations J Pérez‐Pellitero, H Amrouche, FR Siperstein, G Pirngruber, ... Chemistry–A European Journal 16 (5), 1560-1571, 2010 | 429 | 2010 |
| Guest-induced gate-opening of a zeolite imidazolate framework S Aguado, G Bergeret, MP Titus, V Moizan, C Nieto-Draghi, N Bats, ... New Journal of Chemistry 35 (3), 546-550, 2011 | 205 | 2011 |
| A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes C Nieto-Draghi, G Fayet, B Creton, X Rozanska, P Rotureau, ... Chemical reviews 115 (24), 13093-13164, 2015 | 154 | 2015 |
| Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions P Ungerer, C Nieto-Draghi, B Rousseau, G Ahunbay, V Lachet Journal of Molecular Liquids 134 (1-3), 71-89, 2007 | 152 | 2007 |
| Experimental and Computational Study of Functionality Impact on Sodalite–Zeolitic Imidazolate Frameworks for CO2 Separation H Amrouche, S Aguado, J Pérez-Pellitero, C Chizallet, F Siperstein, ... The Journal of Physical Chemistry C 115 (33), 16425-16432, 2011 | 149 | 2011 |
| Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture G Guevara-Carrion, C Nieto-Draghi, J Vrabec, H Hasse The Journal of Physical Chemistry B 112 (51), 16664-16674, 2008 | 144 | 2008 |
| Polyoxometalates in solution: molecular dynamics simulations on the α-PW12O403-Keggin anion in aqueous media X Lopez, C Nieto-Draghi, C Bo, JB Avalos, JM Poblet The Journal of Physical Chemistry A 109 (6), 1216-1222, 2005 | 115 | 2005 |
| Thermodynamic and transport properties of carbon dioxide from molecular simulation C Nieto-Draghi, T de Bruin, J Pérez-Pellitero, J Bonet Avalos, AD Mackie The Journal of chemical physics 126 (6), 2007 | 101 | 2007 |
| Diffusion under confinement: Hydrodynamic finite-size effects in simulation P Simonnin, B Noetinger, C Nieto-Draghi, V Marry, B Rotenberg Journal of chemical theory and computation 13 (6), 2881-2889, 2017 | 99 | 2017 |
| Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems C Nieto-Draghi, JB Avalos Molecular Physics 101 (14), 2303-2307, 2003 | 91 | 2003 |
| Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics C Nieto-Draghi, JB Ávalos, B Rousseau The Journal of chemical physics 122 (11), 2005 | 76 | 2005 |
| Transport properties of dimethyl sulfoxide aqueous solutions C Nieto-Draghi, J Bonet Ávalos, B Rousseau The Journal of chemical physics 119 (9), 4782-4789, 2003 | 72 | 2003 |
| Anisotropic united atom model including the electrostatic interactions of methylbenzenes. I. Thermodynamic and structural properties C Nieto-Draghi, P Bonnaud, P Ungerer The Journal of Physical Chemistry C 111 (43), 15686-15699, 2007 | 64 | 2007 |
| Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties C Nieto-Draghi, P Ungerer, B Rousseau The Journal of chemical physics 125 (4), 2006 | 61 | 2006 |
| Diffusion Coefficients in CO2/n-Alkane Binary Liquid Mixtures by Molecular Simulation D Zabala, C Nieto-Draghi, JC de Hemptinne, AL Lopez de Ramos The Journal of Physical Chemistry B 112 (51), 16610-16618, 2008 | 60 | 2008 |
| Dynamic and structural behavior of different rigid nonpolarizable models of water C Nieto-Draghi, J Bonet Avalos, B Rousseau The Journal of chemical physics 118 (17), 7954-7964, 2003 | 59 | 2003 |
| Prediction of surfactants’ properties using multiscale molecular modeling tools: A review B Creton, C Nieto-Draghi, N Pannacci Oil & Gas Science and Technology–Revue d’IFP Energies nouvelles 67 (6), 969-982, 2012 | 57 | 2012 |
| Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks H Amrouche, B Creton, F Siperstein, C Nieto-Draghi RSC advances 2 (14), 6028-6035, 2012 | 57 | 2012 |
| Anisotropic united atom model including the electrostatic interactions of benzene P Bonnaud, C Nieto-Draghi, P Ungerer The Journal of Physical Chemistry B 111 (14), 3730-3741, 2007 | 54 | 2007 |
| Composition analysis and viscosity prediction of complex fuel mixtures using a molecular-based approach M Aquing, F Ciotta, B Creton, C Féjean, A Pina, C Dartiguelongue, ... Energy & fuels 26 (4), 2220-2230, 2012 | 52 | 2012 |
