J. Alejandre

发表

A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

M. Tuckerman, G. Martyna, Andrea L. Jochim, 2006 .

Fluid phase equilibria using molecular dynamics: the surface tension of chlorine and hexane

D. Tildesley, J. Alejandre, G. A. Chapela, 1995 .

Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers

J. Alejandre, A. Trokhymchuk, José Alejandre, 1999 .

Liquid–vapour equilibrium of n -alkanes using interface simulations

T. Darden, J. Alejandre, M. Romero-Bastida, 2006 .

Transport properties of nitrogen and n-alkane binary mixtures

J. Alejandre, J. Rivera, 2001 .

The intrinsic structure of the water surface.

P. Tarazona, E. Chacón, J. Alejandre, 2006, The Journal of chemical physics.

Discrete perturbation theory applied to Lennard-Jones and Yukawa potentials.

Ana Laura Benavides, J. Alejandre, G. A. Chapela, 2010, The Journal of chemical physics.

Stability and interfacial properties of confined nonadditive hard-sphere binary mixture

Y. Duda, J. Alejandre, E. Vakarin, 2003 .

Computer simulations of surfactant monolayers at solid walls.

J. Alejandre, H. Domínguez, A. G. Goicochea, 2006, Journal of colloid and interface science.

The molecular dynamics simulation of boundary-layer lubrication

D. Tildesley, J. Alejandre, Y. Kong, 1997 .

Surface tension of a square well fluid

Y. Duda, P. Orea, J. Alejandre, 2003 .

Surface tension of the restrictive primitive model for ionic liquids.

F. Bresme, J. Alejandre, M. González-Melchor, 2003, Physical review letters.

Phase diagrams and surface properties of modified water models

R. Lynden-Bell, J. Alejandre, 2007 .

Liquid-vapor phase diagram and cluster formation of two-dimensional ionic fluids.

J. Alejandre, M. González-Melchor, G. A. Méndez-Maldonado, 2012, The Journal of chemical physics.

Molecular association of heteronuclear vibrating square-well dumbbells in liquid-vapor phase equilibrium.

J. Alejandre, G. A. Chapela, Fernando de Río, 2011, The Journal of chemical physics.

The short range anion-H interaction is the driving force for crystal formation of ions in water.

Fernando Bresme, Jean-Pierre Hansen, J. Hansen, 2009, The Journal of chemical physics.

Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts

L. MacGillivray, J. Alejandre, H. Höpfl, 2021, Crystal Growth & Design.

Systematic parameterization procedure to develop force fields for molecular fluids using explicit water

J. Alejandre, Edgar Núñez-Rojas, Alexander Pérez de la Luz, 2019, Fluid Phase Equilibria.

United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones

J. Alejandre, Edgar Núñez-Rojas, Valeria García-Melgarejo, 2020 .

Parametrisation of a force field of acetamide for simulations of the liquid phase

J. Alejandre, Edgar Núñez-Rojas, J. Aguilar-Pineda, 2015 .

Systematic procedure to parametrize force fields for molecular fluids.

J. Alejandre, H. Domínguez, G. E. Aguilar-Pineda, 2015, Journal of chemical theory and computation.

Parametrization with Explicit Water of Solvents Used in Lithium Ion Batteries: Cyclic Carbonates and Linear Ethers.

J. Alejandre, Edgar Núñez-Rojas, Valeria García-Melgarejo, 2020, The journal of physical chemistry. B.

Molecular dynamics simulations to separate benzene from hydrocarbons using polar and ionic liquid solvents

J. Alejandre, H. Flores-Ruiz, Edgar Núñez-Rojas, 2018 .

Non-polarizable force field of water based on the dielectric constant: TIP4P/ε.

J. Alejandre, Raúl Fuentes-Azcatl, 2014, The journal of physical chemistry. B.

Electrostatic interactions in dissipative particle dynamics using the Ewald sums.

Estela Mayoral, E. Mayoral, J. Alejandre, 2006, The Journal of chemical physics.

Surface tension of associating fluids by Monte Carlo simulations.

P. Orea, J. Alejandre, L. Mier-Y-Terán, 2004, The Journal of chemical physics.

Effect of pore geometry on a confined hard sphere fluid

L. Degrève, M. Lozada-Cassou, J. Alejandre, 1996 .

Structure of a colloidal suspension confined in a planar slit

J. Alejandre, P. González-Mozuelos, M. Medina-Noyola, 1991 .

Molecular dynamics of a hard-sphere fluid between two walls : a comparison with the three-point extension hypernetted chain approximation

M. Lozada-Cassou, J. Alejandre, G. A. Chapela, 1990 .

The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions.

J. Alejandre, G. A. Chapela, 2010, The Journal of chemical physics.

Molecular dynamics simulation of the orthobaric densities and surface tension of water

D. Tildesley, J. Alejandre, G. A. Chapela, 1995 .

Interfacial properties of charge asymmetric ionic liquids

F. Bresme, J. Alejandre, M. González-Melchor, 2009 .

Finite-size effects in dissipative particle dynamics simulations.

J. Alejandre, A. Gama-Goicochea, M. González-Melchor, 2006, The Journal of chemical physics.

Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations

J. Alejandre, Edgar Núñez-Rojas, F. Salas, 2016, Theoretical Chemistry Accounts.

Stress anisotropy induced by periodic boundary conditions.

P. Orea, F. Bresme, J. Alejandre, 2005, The Journal of chemical physics.

Liquid-vapor interfacial properties of vibrating square well chains.

J. Alejandre, G. A. Chapela, 2011, The Journal of chemical physics.

Oscillatory surface tension due to finite-size effects.

P. Orea, J. Alejandre, J. López-Lemus, 2005, The Journal of chemical physics.

Molecular dynamics simulations of the surface tension of ionic liquids.

Fernando Bresme, F. Bresme, J. Alejandre, 2005, The Journal of chemical physics.

Interfacial tension behavior of binary and ternary mixtures of partially miscible Lennard-Jones fluids: A molecular dynamics simulation

E. Díaz‐Herrera, F. Forstmann, J. Alejandre, 1999, cond-mat/9901111.

Molecular dynamics simulations of a flexible molecule in a liquid crystalline solvent

D. Tildesley, J. Alejandre, J. Emsley, 1994 .

Liquid-vapor phase diagram and surface properties in oppositely charged colloids represented by a mixture of attractive and repulsive Yukawa potentials.

J. Alejandre, G. A. Chapela, F. Del Río, 2013, The Journal of chemical physics.

Phase equilibria of confined liquid crystals

J. Alejandre, H. Domínguez, E. C. Poiré, 2002 .

Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl.

J. Alejandre, H. Saint-Martin, Héctor M. Manzanilla-Granados, 2015, The journal of physical chemistry. B.

Improved SPC force field of water based on the dielectric constant: SPC/ε

J. Alejandre, Raúl Fuentes-Azcatl, N. Mendoza, 2015 .

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

Mark E. Tuckerman, Glenn J. Martyna, Roberto López-Rendón, 2010 .

Equation of state and structure of binary mixtures of hard d-dimensional hyperspheres

M. L. Haro, J. Alejandre, M. González-Melchor, 2001 .

United atom model for ionic liquids: UAM-IL

J. Alejandre, M. Martínez-Jiménez, Martha Serrano-Ocaña, 2021 .

The Wolf method applied to the liquid-vapor interface of water.

J. Alejandre, G. A. Chapela, José Alejandre, 2008, The Journal of chemical physics.

Stress anisotropy in liquid crystalline phases

J. Alejandre, H. Domínguez, E. Velasco, 2002 .

Fluid-solid coexistence from two-phase simulations: binary colloidal mixtures and square well systems.

E. Díaz‐Herrera, J. Alejandre, G. A. Chapela, 2015, The Journal of chemical physics.

The dipole moment distribution on water is improved by using large flexibility and large bending angle

J. Alejandre, G. A. Chapela, 2010 .

Effect of flexibility on surface tension and coexisting densities of water.

J. Alejandre, G. A. Chapela, J. López-Lemus, 2008, The Journal of chemical physics.

Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface

J. Alejandre, Taylor Francis, J. López-Lemus, 2002 .

14c chronological data and thermoluminiscence of islamic tapiales of the Real Alcazar of Seville

J. Alejandre, V. Flores-Alés, F. Blasco-López, 2017 .

The square-well fluid: its properties and representation

J. Alejandre, P. Lonngi, D. de, 1990 .

Properties of the square-well fluid of variable width: IV. Molecular dynamics test of the van der Waals and long-range approximations

J. Alejandre, F. D. Rio, A. L. Benavides, 1991 .

ROGERS-YOUNG APPROXIMATION FOR THE CONCENTRATION PROFILE OF A COLLOIDAL SUSPENSION IN FRONT OF A HIGHLY REPULSIVE WALL

J. Alejandre, P. González-Mozuelos, 1996 .

Structure and self-diffusion in a model two-dimensional Brownian liquid

H. Aranda‐Espinoza, J. Alejandre, M. D. Carbajal-Tinoco, 1994 .

Vapor liquid equilibrium simulations of nitrogen and n-alkane binary mixtures

J. Alejandre, J. Rivera, 2002 .

Thermodynamic and transport properties of nitrogen and butane mixtures

J. Alejandre, J. D. DE PABLO, Shyamal K. Nath, 2000 .

Molecular dynamics simulations of aqueous solutions of ethanolamines.

M. Tuckerman, J. Alejandre, R. López-Rendón, 2006, The journal of physical chemistry. B.

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q.

J. Alejandre, G. A. Chapela, H. Saint-Martin, 2011, Physical chemistry chemical physics : PCCP.

Reversible and efficient SO2 capture by a chemically stable MOF CAU-10: experiments and simulations.

Ilich A. Ibarra, V. Martis, Daryl R. Williams, 2020, Dalton transactions.

Surface Tension of Organic Liquids Using the OPLS/AA Force Field.

R. A. Zubillaga, J. Alejandre, Rafael A Zubillaga, 2013, Journal of chemical theory and computation.

Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums

J. Alejandre, J. López-Lemus, 2003 .

The role of ion–water interactions in the solubility of ionic solutions

J. Alejandre, Francisco Noé Mendoza, 2013 .

Ions in water: from ion clustering to crystal nucleation.

J. Hansen, J. Alejandre, 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

Cavities in ionic liquids

F. Bresme, J. Alejandre, 2003 .

A new force field of formamide and the effect of the dielectric constant on miscibility.

F. Bresme, J. Alejandre, Edgar Núñez-Rojas, 2015, Journal of chemical theory and computation.

Computer modeling of the liquid–vapor interface of an associating Lennard-Jones fluid

Stefan Sokołowski, Y. Duda, J. Alejandre, 2003 .

Transferable united atom model for carbohydrates with explicit water: Glucose and sucrose

J. Alejandre, Valeria García-Melgarejo, José Luis Prado-Arroyo, 2023, Journal of Molecular Liquids.

Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids.

J. Gázquez, J. Alejandre, Edgar Núñez-Rojas, 2020, The Journal of chemical physics.

Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility.

J. Alejandre, Edgar Núñez-Rojas, J. Aguilar-Pineda, 2018, Journal of Physical Chemistry B.

Force Field Parametrization from the Hirshfeld Molecular Electronic Density.

J. Alejandre, J. Aguilar-Pineda, Alexander Pérez de la Luz, 2018, Journal of chemical theory and computation.

Liquid-vapor equilibrium and surface tension of nonconformal molecular fluids.

E. Díaz‐Herrera, E. Avalos, J. Alejandre, 2005, The Journal of chemical physics.

Effect of softness of the potential on the stress anisotropy in liquids.

F. Bresme, J. Alejandre, F. Del Río, 2007, The Journal of chemical physics.

Liquid-vapor interface of square-well fluids of variable interaction range.

P. Orea, J. Alejandre, W. Schröer, 2004, The Journal of chemical physics.

Surface tension and phase coexistence for fluids of molecules with extended dipoles.

J. Alejandre, A. L. Benavides, Enrique Sánchez-Arellano, 2012, The Journal of chemical physics.

Surface tension and orthobaric densities for vibrating square well dumbbells. I.

J. Alejandre, G. A. Chapela, 2010, The Journal of chemical physics.

On the calculation of the sphericity factor for fused hard sphere molecules

J. Alejandre, G. A. Chapela, Sergio E. Martínez-Casas, 1988 .

Force Field of Monoethanolamine

J. Alejandre, J. Rivera, A. Mora, 2000 .

Influence of ion size asymmetry on the properties of ionic liquid–vapour interfaces

F. Bresme, J. Alejandre, M. González-Melchor, 2005 .

Surface tension at the vapor/liquid interface in an attractive hard-core Yukawa fluid

J. Alejandre, A. Trokhymchuk, M. González-Melchor, 2001 .