M. Duvail

发表

Accounting for adsorption and desorption in lattice Boltzmann simulations.

Ignacio Pagonabarraga, Daan Frenkel, Maximilien Levesque, 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces

B. Coasne, J. Dufrêche, P. Turq, 2016 .

Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions

J. Dufrêche, O. Bernard, M. Jardat, 2014 .

Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations.

B. Rotenberg, D. Coelho, S. Békri, 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure.

Y. Talmon, M. Gradzielski, T. Zemb, 2021, Chemical reviews.

Stiff and flexible water-poor microemulsions: disconnected and bicontinuous microstructures, their phase diagrams and scattering properties

L. Arleth, T. Zemb, J. Dufrêche, 2013 .

Mesoscopic modelling of frustration in microemulsions.

L. Arleth, T. Zemb, J. Dufrêche, 2013, Physical chemistry chemical physics : PCCP.

Investigation of the Structure of Concentrated NaOH Aqueous Solutions by Combining Molecular Dynamics and Wide-Angle X-ray Scattering.

A. Poulesquen, J. Dufrêche, O. Diat, 2019, The journal of physical chemistry. B.

Coarse-grained lanthanoid chloride aqueous solutions

J. Molina, J. Dufrêche, Magali Duvail, 2010 .

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).

G. Chillemi, J. Tortajada, P. Vitorge, 2006, The journal of physical chemistry. A.

Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics”

Luc Belloni, Magali Duvail, Olivier Diat, 2014, Colloid and Polymer Science.

Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water.

P. Vitorge, R. Spezia, Magali Duvail, 2011, The Journal of chemical physics.

Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series.

P. Vitorge, R. Spezia, Magali Duvail, 2009 .

Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.

P. Vitorge, R. Spezia, Magali Duvail, 2009, The Journal of chemical physics.

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

J. Dufrêche, Magali Duvail, M. Bley, 2017, The journal of physical chemistry. B.

Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction

J. Dufrêche, Magali Duvail, Simon Stemplinger, 2021, Journal of Molecular Liquids.

UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach.

Magali Duvail, P. Guilbaud, T. Dumas, 2019, Physical chemistry chemical physics : PCCP.

Multi-scale modelling of uranyl chloride solutions.

J. Molina, J. Dufrêche, Magali Duvail, 2015, The Journal of chemical physics.

Atomistic description of binary lanthanoid salt solutions: a coarse-graining approach.

J. Molina, J. Dufrêche, Magali Duvail, 2011, The journal of physical chemistry. B.

Contribution of Molecular Dynamics in pNMR for the Structural Determination of AnV and AnVI Complexes in Solution.

Magali Duvail, T. Dumas, C. Berthon, 2022, Inorganic chemistry.

Pair interaction potentials with explicit polarization for molecular dynamics simulations of La(3+) in bulk water.

P. Vitorge, R. Spezia, M. Souaille, 2007, The Journal of chemical physics.

Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations.

J. Dufrêche, Magali Duvail, M. Bley, 2018, The journal of physical chemistry. B.

Exploring the Aggregation Behavior of Extractant Molecules in Ionic Liquids: A Coupled Polarizable Molecular Dynamics and SAXS Study.

S. Dourdain, S. Pellet-Rostaing, Sébastien Le Crom, 2023, The journal of physical chemistry. B.

Long-Range Organization Study of Piperidinium-Based Ionic Liquids by Polarizable Molecular Dynamics Simulations.

S. Dourdain, S. Pellet-Rostaing, Magali Duvail, 2022, The journal of physical chemistry. B.

On interactions in binary mixtures used in solvent extraction: Insights from combined Isothermal Titration Calorimetry experiments and Molecular Dynamics simulations

J. Dufrêche, Magali Duvail, N. Boubals, 2021, Journal of Molecular Liquids.

Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

J. Gabriel, J. Dufrêche, J. Theisen, 2018 .

Revised ionic radii of lanthanoid(III) ions in aqueous solution.

G. Chillemi, A. Zitolo, P. Vitorge, 2011, Inorganic chemistry.

The role of curvature effects in liquid-liquid extraction: assessing organic phase mesoscopic properties from MD simulations.

Yushu S. Chen, J. Dufrêche, T. Zemb, 2017, Soft matter.

Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach.

Yushu S. Chen, J. Dufrêche, Magali Duvail, 2017, Physical chemistry chemical physics : PCCP.

Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study

P. Vitorge, R. Spezia, Magali Duvail, 2007 .

Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations.

Magali Duvail, P. Guilbaud, M. Duvail, 2011, Physical chemistry chemical physics : PCCP.

A dynamic model to explain hydration behaviour along the lanthanide series.

P. Vitorge, R. Spezia, Magali Duvail, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

P. Vitorge, R. Spezia, M. Gaigeot, 2009 .

Reverse Aggregates as Adaptive Self-Assembled Systems for Selective Liquid-Liquid Cation Extraction

J. Dufrêche, T. Zemb, Magali Duvail, 2013 .

Complexation of lanthanides(III), americium(III), and uranium(VI) with bitopic N,O ligands: an experimental and theoretical study.

D. Guillaumont, M. Miguirditchian, D. Guillaneux, 2011, Inorganic Chemistry.

Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: a mesoscopic modelling approach.

L. Arleth, T. Zemb, J. Dufrêche, 2014, The Journal of chemical physics.

Liquid/liquid interface in periodic boundary condition.

J. Dufrêche, Magali Duvail, P. Guilbaud, 2020, Physical chemistry chemical physics : PCCP.

Thermodynamics of Associated Electrolytes in Water: Molecular Dynamics Simulations of Sulfate Solutions.

J. Dufrêche, Arnaud Villard, Thanh-Nghi Nguyen, 2015, The journal of physical chemistry. B.

Molecular dynamics studies of concentrated binary aqueous solutions of lanthanide salts: structures and exchange dynamics.

P. Guilbaud, P. Moisy, L. Venault, 2010, Inorganic chemistry.

Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents.

J. Dufrêche, P. Guilbaud, M. Duvail, 2024, Journal of chemical theory and computation.