Carlos Nieto-Draghi
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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
3082010
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
1592011
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
1222011
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
1162007
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
1032008
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
942005
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), 064509, 2007
792007
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
722015
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
682003
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), 114503, 2005
592005
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
562007
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
562003
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
552003
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
502007
The role of molecular interactions in the change of sign of the Soret coefficient
B Rousseau, C Nieto-Draghi, JB Avalos
EPL (Europhysics Letters) 67 (6), 976, 2004
482004
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
472012
Optimization of the anisotropic united atoms intermolecular potential for -alkanes: Improvement of transport properties
C Nieto-Draghi, P Ungerer, B Rousseau
The Journal of chemical physics 125 (4), 044517, 2006
472006
Molecular simulation applied to fluid properties in the oil and gas industry
P Ungerer, C Nieto-Draghi, V Lachet, A Wender, A Di Lella, A Boutin, ...
Molecular Simulation 33 (4-5), 287-304, 2007
412007
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
362008
Molecular dynamics simulation of acid gas mixtures: A comparison between several approximations
G Galliero, C Nieto-Draghi, C Boned, JB Avalos, AD Mackie, A Baylaucq, ...
Industrial & engineering chemistry research 46 (15), 5238-5244, 2007
362007
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