J. Pérez-Pellitero, Philippe Ungerer, Gerassimos Orkoulas,
A.D. Mackie "Critical point estimation of the Lennard-Jones pure fluid and
binary mixtures" J. Chem. Phys. 125 (2006) 054515
F.R. Siperstein, A.D. Mackie "Phase behavior of a model surfactant-solvent
system at intermediate and high densities" Colloids and Surfaces A - Physicochemical
and Engineering Aspects 270 (2005) 277
A. Patti, A. D. Mackie and F. R. Siperstein "Molecular simulation
study on the structure of templated porous materials obtained from different
inorganic precursors" Studies in Surface Science and Catalysis (submitted)
Y. Boutard, P.. Ungerer, J.M. Teuler, M.G. Ahunbay, S.F. Sabater,
J. Pérez-Pellitero, A.D. Mackie, E. Bourasseau "Extension of the
anisotropic united atoms intermolecular potential to amines, amides and
alkanols. Application to the problems of the 2004 Fluid Simulation Challenge"
Fluid Phase Equilibria 236 (2005) 25–41
J. Hernández-Cobos, H. Saint-Martin, A.D. Mackie, L.F. Vega,
I. Ortega-Blake "Water liquid vapor equilibria predicted by refined ab-initio
derived potentials" Journal of Chemical Physics 111 (2005) 044506
C. Nieto-Draghi, A. D. Mackie, J. Bonet Avalos, "Transport coefficients
and dynamic properties of hydrogen sulfide from molecular simulation"
Journal of Chemical Physics 123 (2005) 014505
Z. A. Al-Anber, J. Bonet Avalos, A. D. Mackie, "Prediction of the
critical micelle concentration in a lattice model for amphiphiles using
the Single Chain Mean Field Theory" Journal of Chemical Physics
122 (2005) 104910
M. G. Ahunbay,
P. Ungerer, J. M. Teuler, R. O. Contreras-Camacho, A. D. Mackie, "Optimized
Intermolecular Potential for Aromatic Hydrocarbons based on Anisotropic
United Atoms: 3. Polyaromatic and naphthenoaromatic hydrocarbons" Journal
of Physical Chemistry B 109 (2005), 2970
R. O. Contreras-Camacho,
P. Ungerer, M. G. Ahunbay, V. Lachet, J. Pérez-Pellitero, A. D. Mackie,
"Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on
Anisotropic United Atoms. 2. Alkylbenzenes and Styrene " Journal of
Physical Chemistry B 108 (2004), 14115.
R. O. Contreras-Camacho, P. Ungerer, A. Boutin, A. D. Mackie, "Optimized
Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic
United Atoms. 1. Benzene" Journal of Physical Chemistry B 108 (2004),
14109.
S. D. Orrite,
A. D. Mackie, J. Bonet Avalos, "Comparison of the Importance Sampling
Single Chain Mean Field Theory with Monte Carlo Simulation and Self Consistent
Field Calculations for Polymer Adsorption onto a Flat Wall" Macromolecules
37 (2004), 1143.
S. D. Orrite, A. D. Mackie, J. Bonet Avalos, "Development of an
Importance Sampling Single Chain Mean Field Theory for polymer adsorption
onto a flat wall" Macromolecules 37 (2004), 1124.
Z. A. Al-Anber,
J. Bonet Avalos, M. A. Floriano, A. D. Mackie, "Sphere-to-rod transitions
of miceles in model nonionic surfactants solutions" Journal of Chemical
Physics, 118 (2003), 3816.
J. Hernández-Cobos, A.D. Mackie,
L.F. Vega, “The Hydrophobic Hydration of Methane as a Function of Temperature
from Histogram Reweighting Monte Carlo Simulations”, Journal of Chemical Physics,
114 7527 (2001).
A.D. Mackie, J. Hernández-Cobos,
L.F. Vega, “Predicting Liquid-Vapour Equilibria for Water Using an ab-initio
Potential”, Molecular Simulation, 24 63-69 (2000).
J. Bonet Avalos, A.D. Mackie, “Dynamic
and Transport Properties of Dissipative Particle Dynamics with Energy Conservation”,
Journal of Chemical Physics, 111 5267-5276 (1999).
A.D. Mackie, J. Bonet Avalos, V.
Navas, “Dissipative Particle Dynamics with Energy Conservation: Modelling
of Heat Flow” Physical Chemistry Chemical Physics, 1 2039-2049 (1999).
A.D. Mackie, J. Hernández-Cobos,
L.F. Vega, “Liquid Vapor Equilibria for an ab-initio Model for Water”, Journal
of Chemical Physics, 111 2103-2109 (1999).
J. Delhommelle, A. Boutin, B. Tavitian,
A.D. Mackie, A.H. Fuchs, “Vapor-Liquid Coexistence Curve of the United-Atom
and Anisotropic United-Atom force fields for Alkane Mixtures” Molecular Physics,
86 1517-1524 (1999).
J. Bonet Avalos, A.D. Mackie, “Dissipative
particle dynamics with energy conservation” Europhysics Letters, 40 141-146
(1997).
A.D. Mackie, A.Z. Panagiotopoulos,
I. Szleifer, “Aggregation behavior of a lattice model for amphiphiles” Langmuir,
13 5022-5031 (1997).
A.D. Mackie, B. Tavitian, A. Boutin,
A.H. Fuchs, "Vapour-liquid phase equilibria predictions of methane-alkane
mixtures by Monte Carlo simulation", Molecular Simulation, 19 1-15 (1997).
Titulacions