Magali 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.

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

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

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 .

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.

Supplementary Information of Deciphering Second Harmonic Generation Signals

J. Dufrêche, O. Diat, R. Vuilleumier, 2021 .

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

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

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.

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

J. Molina, J. Dufrêche, Magali Duvail, 2011, 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.

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.

Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts

J. Dufrêche, A. Karmakar, T. Zemb, 2018, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Microemulsion as Model to Predict Free Energy of Transfer of Electrolyte in Solvent Extraction

J. Dufrêche, T. Zemb, Magali Duvail, 2021, Solvent Extraction and Ion Exchange.

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.

Probing the existence of uranyl trisulfate structures in the AMEX solvent extraction process.

S. Dourdain, G. Arrachart, S. Pellet-Rostaing, 2019, Chemical Communications.

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.

Mesoscopic modelling of frustration in microemulsions.

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

Liquid/liquid interface in periodic boundary condition.

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

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.

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.

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure.

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

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.

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.

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

Magali Duvail, P. Guilbaud, P. Moisy, 2010, Inorganic chemistry.

Multi-scale modelling of uranyl chloride solutions.

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

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.

A Combined Spectroscopic/Molecular Dynamic Study for Investigating a Methyl-Carboxylated PEI as a Potential Uranium Decorporation Agent.

G. Creff, C. Hennig, C. Di Giorgio, 2017, 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.

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.

Temperature influence on lanthanoids (III) hydration from molecular dynamics simulations

P. Vitorge, R. Spezia, Magali Duvail, 2010 .

Coarse-grained lanthanoid chloride aqueous solutions

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

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

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

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.

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

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

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 .

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

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

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.