Magali Duvail

Documents

Identifiants chercheurs

magali-duvail
ResearcherId : B-7601-2016
IdRef : 12376730X
0000-0003-1586-260X
ResearcherId : http://www.researcherid.com/rid/B-7601-2016

Présentation

Publications

	Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents Magali Duvail , Diego Moreno Martinez , Lara Žiberna , Erwann Guillam , Jean-François Dufrêche Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1282-1292. ⟨10.1021/acs.jctc.3c01162⟩ Article dans une revue hal-04417824v1
	Exploring the Aggregation Behavior of Extractant Molecules in Ionic Liquids: A Coupled Polarizable Molecular Dynamics and SAXS Study Sébastien Le Crom , Sandrine Dourdain , Stéphane Pellet-Rostaing , Magali Duvail Journal of Physical Chemistry B, 2023, 127 (28), pp.6408-6420. ⟨10.1021/acs.jpcb.3c02524⟩ Article dans une revue hal-04154470v1
	Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction Simon Stemplinger , Magali Duvail , Jean-François Dufrêche Journal of Molecular Liquids, 2022, 348, pp.118035. ⟨10.1016/j.molliq.2021.118035⟩ Article dans une revue hal-03436543v1
	On interactions in binary mixtures used in solvent extraction: Insights from combined Isothermal Titration Calorimetry experiments and Molecular Dynamics simulations Mathilde Coquil , Nathalie Boubals , Magali Duvail , Marie-Christine Charbonnel , Jean-François Dufrêche Journal of Molecular Liquids, 2022, 345, pp.116985. ⟨10.1016/j.molliq.2021.116985⟩ Article dans une revue hal-03325902v1
	Long-range organization study of piperidinium-based ionic liquids by polarizable molecular dynamics simulations Sébastien Le Crom , Sandrine Dourdain , S Pellet-Rostaing , Magali Duvail Journal of Physical Chemistry B, 2022, 126 (17), pp.3355-3365. ⟨10.1021/acs.jpcb.2c01123⟩ Article dans une revue hal-03653482v1
	Contribution of molecular dynamics in pNMR for the structural determination of An^V and An^VI complexes in solution Clovis Poulin-Ponnelle , Magali Duvail , Thomas Dumas , Claude Berthon Inorganic Chemistry, 2022, 61 (40), pp.15895-15909. ⟨10.1021/acs.inorgchem.2c02040⟩ Article dans une revue hal-03790213v1
	Why Local and Non-local Terms are Essential for Second Harmonic Generation Simulation? Y. Foucaud , Jean-François Dufrêche , Bertrand Siboulet , Magali Duvail , Alban Jonchere Physical Chemistry Chemical Physics, 2022, 24, pp.12961-12973. ⟨10.1039/D1CP05437F⟩ Article dans une revue hal-03653959v1
	Microemulsion as model to predict free energy of transfer of electrolyte in solvent extraction Simon Gourdin-Bertin , Jean-François Dufrêche , Magali Duvail , Thomas Zemb Solvent Extraction and Ion Exchange, 2022, 40 (1-2), pp.28-63. ⟨10.1080/07366299.2021.1953259⟩ Article dans une revue hal-03325952v1
	Liquid/liquid interface in periodic boundary condition Marin Vatin , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Physical Chemistry Chemical Physics, 2021, 23 (2), pp.1178-1187. ⟨10.1039/d0cp04629a⟩ Article dans une revue hal-03120483v1
	Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure Michael Gradzielski , Magali Duvail , Paula Malo de Molina , Miriam Simon , Yeshayahu Talmon Chemical Reviews, 2021, 121 (10), pp.5671-5740. ⟨10.1021/acs.chemrev.0c00812⟩ Article dans une revue hal-03325883v1
	Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations Marin Vatin , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Journal of Physical Chemistry B, 2021, 125 (13), pp.3409-3418. ⟨10.1021/acs.jpcb.0c10865⟩ Article dans une revue hal-03201940v1
	Deciphering Second Harmonic Generation Signals Y. Foucaud , Bertrand Siboulet , Magali Duvail , Alban Jonchere , Olivier Diat Chemical Science, 2021, 12 (45), pp.15134-15142. ⟨10.1039/D1SC03960A⟩ Article dans une revue hal-03411692v1
	Investigation of the structure of concentrated NaOH aqueous solutions by combining molecular dynamics and wide-angle X-ray scattering Amaury Coste , Arnaud Poulesquen , Olivier Diat , Jean-François Dufrêche , Magali Duvail Journal of Physical Chemistry B, 2019, 123 (24), pp.5121-5130. ⟨10.1021/acs.jpcb.9b00495⟩ Article dans une revue hal-02171608v1
	UO$_2$$^{2+}$ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach Magali Duvail , Thomas Dumas , Amaury Paquet , Amaury Coste , Laurence Berthon Physical Chemistry Chemical Physics, 2019, 21 (15), pp.7894-7906. ⟨10.1039/C8CP07230B⟩ Article dans une revue hal-02109047v1
	Probing the existence of uranyl trisulfate structures in the AMEX solvent extraction process Tamir Sukhbaatar , Magali Duvail , Thomas Dumas , Sandrine Dourdain , Guilhem Arrachart Chemical Communications, 2019, 55, pp.7583-7586. ⟨10.1039/c9cc02651g⟩ Article dans une revue hal-02161600v1
	Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts Anwesa Karmakar , Magali Duvail , Michael Bley , Thomas Zemb , Jean-François Dufrêche Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2018, 555, pp.713-727. ⟨10.1016/j.colsurfa.2018.07.013⟩ Article dans une revue hal-01998379v1
	Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Journal of Physical Chemistry B, 2018, 122 (31), pp.7726-7736. ⟨10.1021/acs.jpcb.8b04950⟩ Article dans une revue hal-01998392v1
	Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures Michael Bley , Magali Duvail , Philippe Guilbaud , Christophe Penisson , Johannes Theisen Molecular Physics, 2018, 116 (15-16), pp.2009-2021. ⟨10.1080/00268976.2018.1444209⟩ Article dans une revue cea-01760168v1
	Simulating osmotic equilibria: A new tool for calculating activity coefficients in concentrated aqueous salt solutions Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Journal of Physical Chemistry B, 2017, 121 (41), pp.9647-9658. ⟨10.1021/acs.jpcb.7b04011⟩ Article dans une revue hal-01999620v1
	The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations Magali Duvail , Steven van Damme , Philippe Guilbaud , Yushu Chen , Thomas Zemb Soft Matter, 2017, 13 (33), pp.5518-5526. ⟨10.1039/C7SM00733G⟩ Article dans une revue hal-02000001v1
	Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach Yushu Chen , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Physical Chemistry Chemical Physics, 2017, 19 (10), pp.7094-7100. ⟨10.1039/C6CP07843E⟩ Article dans une revue hal-02000040v1
	A Combined Spectroscopic/Molecular Dynamic Study for Investigating a Methyl-Carboxylated PEI as a Potential Uranium Decorporation Agent Florian Lahrouch , Anne Christine Chamayou , Gaelle Creff , Magali Duvail , Christoph Hennig Inorganic Chemistry, 2017, 56 (3), pp.1300-1308. ⟨10.1021/acs.inorgchem.6b02408⟩ Article dans une revue hal-02000048v1
	How ion condensation occurs at a charged surface: a molecular dynamics investigation of the stern layer for water–silica interfaces Sarah Hocine , Remco Hartkamp , Bertrand Siboulet , Magali Duvail , Benoit Coasne Journal of Physical Chemistry C, 2016, 120 (2), pp.963-973. ⟨10.1021/acs.jpcc.5b08836⟩ Article dans une revue hal-02000098v1
	Multi-scale modelling of uranyl chloride solutions Thanh-Nghi Nguyen , Magali Duvail , Arnaud Villard , John Jairo Molina , Philippe Guilbaud Journal of Chemical Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩ Article dans une revue hal-02000182v1
	Thermodynamics of associated electrolytes in water: Molecular dynamics simulations of sulfate solutions Magali Duvail , Arnaud Villard , Thanh-Nghi Nguyen , Jean-François Dufrêche Journal of Physical Chemistry B, 2015, 119 (34), pp.11184-11195. ⟨10.1021/acs.jpcb.5b03088⟩ Article dans une revue hal-02000133v1
	Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics” Thomas Zemb , Caroline Bauer , Pierre Bauduin , Luc Belloni , Christophe Dejugnat Colloid and Polymer Science, 2015, 293 (1), pp.1-22. ⟨10.1007/s00396-014-3447-x⟩ Article dans une revue hal-01187792v1
	Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach Magali Duvail , Lise Arleth , Thomas Zemb , Jean-François Dufrêche Journal of Chemical Physics, 2014, 140 (16), pp.164711. ⟨10.1063/1.4873357⟩ Article dans une revue hal-02001423v1
	Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions Jean-François Dufrêche , Magali Duvail , Bertrand Siboulet , Jardat M. , Bernard O. Molecular Physics, 2014, 112 (9-10), pp.1405 - 1417. ⟨10.1080/00268976.2014.903306⟩ Article dans une revue hal-01472416v1
	Mesoscopic modelling of frustration in microemulsions Magali Duvail , Jean-François Dufrêche , Lise Arleth , Thomas Zemb Physical Chemistry Chemical Physics, 2013, 15 (19), pp.7133. ⟨10.1039/C3CP43981J⟩ Article dans une revue hal-02001920v1
	Accounting for adsorption and desorption in Lattice-Boltzmann simulations Maximilien Levesque , Magali Duvail , Ignacio Pagonabarraga , Daan Frenkel , Benjamin Rotenberg Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩ Article dans une revue hal-01078977v1
	Reverse Aggregates as Adaptive Self-Assembled Systems for Selective Liquid-Liquid Cation Extraction Thomas Zemb , Magali Duvail , Jean-François Dufrêche Israel Journal of Chemistry, 2013, 53 (1-2), pp.108-112. ⟨10.1002/ijch.201200091⟩ Article dans une revue hal-02000312v1
	Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations Amaël Obliger , Magali Duvail , Marie Jardat , Daniel Coelho , Samir Bekri Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 88, pp.013019. ⟨10.1103/PhysRevE.88.013019⟩ Article dans une revue hal-01078978v1
	Revised ionic radii of lanthanoid(III) ions in aqueous solution Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩ Article dans une revue hal-00616990v1
	Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach John Jairo Molina , Magali Duvail , Jean-François Dufrêche , Philippe Guilbaud Journal of Physical Chemistry B, 2011, 115 (15), pp.4329-4340. ⟨10.1021/jp1110168⟩ Article dans une revue hal-02002579v1
	Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩ Article dans une revue hal-00616991v1
	Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations Magali Duvail , Philippe Guilbaud Physical Chemistry Chemical Physics, 2011, 13 (13), pp.5840-5847. ⟨10.1039/c0cp02535f⟩ Article dans une revue cea-03326157v1
	Molecular Dynamics Studies of Concentrated Binary Solutions of Lanthanide Salts: Structural and Exchange Dynamics Magali Duvail , Alexandre Ruas , Laurent Venault , Philippe Moisy , Philippe Guilbaud Inorganic Chemistry, 2010, 49 (2), pp.519-530. ⟨10.1021/ic9017085⟩ Article dans une revue cea-00870636v1
	Temperature effects on Lanthanoids (III) hydration structure and dynamics. Magali Duvail , Pierre Vitorge , Riccardo Spezia Chemical Physics Letters, 2010, 498 (1-3), pp.90-96. ⟨10.1016/j.cplett.2010.08.048⟩ Article dans une revue hal-00535910v1
	Coarse-grained lanthanoid chloride aqueous solutions John Jairo Molina , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Journal of Molecular Liquids, 2010, 153 (2-3), pp.107-111. ⟨10.1016/j.molliq.2010.01.007⟩ Article dans une revue hal-02002610v1
	Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series Magali Duvail , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩ Article dans une revue hal-00366914v1
	What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water Magali Duvail , Paola d'Angelo , Marie-Pierre Gaigeot , Pierre Vitorge , Riccardo Spezia Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩ Article dans une revue hal-00403284v1
	Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series Riccardo Spezia , Magali Duvail , Pierre Vitorge , Paola d'Angelo Journal of Physics: Conference Series, 2009, 190, pp.012056. ⟨10.1088/1742-6596/190/1/012056⟩ Article dans une revue hal-00431633v1
	A dynamic model to explain hydration behaviour across Lanthanide series Magali Duvail , Riccardo Spezia , Pierre Vitorge ChemPhysChem, 2008, 9 (5), pp.693-696. ⟨10.1002/cphc.200700803⟩ Article dans une revue hal-00281352v1
	Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water. Magali Duvail , Marc Souaille , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge Journal of Chemical Physics, 2007, 127, pp.034503 Article dans une revue hal-00164597v1
	Temperature dependence of hydrated La³⁺ properties in liquid water, a molecular dynamics simulations study Magali Duvail , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge Chemical Physics Letters, 2007, 448 (1-3), pp.41-45. ⟨10.1016/j.cplett.2007.09.059⟩ Article dans une revue hal-00184474v1
	A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺ Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩ Article dans une revue hal-00137636v1

	Thermodynamic approach of uranium(VI) extraction by N,N-(2-ethylhexyl)isobutyramide M. Coquil , Nathalie Boubals , M. Duvail , Jean-François Dufrêche , Mc. Charbonnel Summer School CCP5, Jul 2018, Lancaster, United Kingdom Communication dans un congrès cea-02338617v1
	Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study Amaury Coste , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail Interfaces Against Pollution (IAP 2018), Jun 2018, La Grande Motte, France Communication dans un congrès hal-01999458v1
	Phenomena associated to the transfer of rare earths involved in separation chemistry: from the molecular modelling to chemical engineering Magali Duvail , Philippe Guilbaud , M. Bley , S. van Damme , Y.-S. Chen International Conference on Science, Technology and Applications of Rare Earths (ICSTAR-2018), Sep 2018, Tirupati, India Communication dans un congrès hal-02004068v1
	Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study. Amaury Coste , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail Interfaces Against Pollution 2018, Jun 2018, La Grande Motte, France Communication dans un congrès hal-02276181v1
	Activity Coefficients from Vapor-Liquid Interfaces: A Molecular Dynamics Approach for Separation Chemistry M. Bley , M. Duvail , Philippe Guilbaud , Jean-François Dufrêche Journees Scientifiques de Marcoule (JSM - 2018), Jun 2018, Bagnols Sur Ceze, France Communication dans un congrès cea-02338585v1
	Study of aggregation phenomena in the organic phase for separation chemistry M. Bley , M. Duvail , P. Guilbaud , Jean-François Dufrêche 16emes Journees Scientifiques de Marcoule (JSM - 2016), Jun 2016, Bagnols-Sur-Ceze, France Communication dans un congrès hal-02441923v1
	Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force S. Hocine , Bertrand Siboulet , M. Duvail , Benoit Coasne , P. Turq LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France Communication dans un congrès cea-02491621v1
	Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization Magali Duvail , Riccardo Spezia , Pierre Vitorge , Thierry Cartailler Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium Communication dans un congrès hal-00184480v1
	Molecular Dynamics study of La(H2O)216[3+] Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler 6ème journée scientifique de la DEN, Jun 2006, Chatenay-Malabry, France Communication dans un congrès hal-00110205v1
	Hydration of Ion La3+, a Molecular Dynamics Study Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler CCP5 Summer School, Jul 2006, Cardiff, United Kingdom Communication dans un congrès hal-00110195v1
	Hydrolysis of hard cations, a molecular dynamics study Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler 5ème Journée scientifique de la DEN, Jun 2005, Ecole Polytechnique, Palaiseau, France Communication dans un congrès hal-00110206v1

	Investigation of the role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study Amaury Coste , Olivier Diat , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail 7th EuCheMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom Poster de conférence hal-02142629v1
	Simulating osmotic equilibria A new tool to calculate activity coefficients in solution M. Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche Les 17èmes Journées Scientifiques de Marcoule, Jun 2017, Bagnols Sur Ceze, France. CEA Marcoule, 2017 Poster de conférence hal-02417800v1

	Stiff and flexible water-poor microemulsions: disconnected and bicontinuous microstructures, their phase diagrams and scattering properties Magali Duvail , Jean-François Dufrêche , Lise Arleth , Thomas Zemb Colloid and Interface Chemistry for Nanotechnology, pp.503-528, 2013, 9781466569058 Chapitre d'ouvrage hal-02003980v1

	Etude des trications lanthanide en solution aqueuse par dynamique moléculaire Magali Duvail Autre. Université Paris Sud - Paris XI, 2007. Français. ⟨NNT : ⟩ Thèse tel-00230914v1

	Modélisation Multi-Echelle pour les Phénomènes de Transfert en Chimie Séparative : de l'Atome aux Procédés Magali Duvail Chimie théorique et/ou physique. Université de Montpellier, 2017 HDR tel-03326911v1

Magali Duvail

Présentation

Publications

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

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

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

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

Long-range organization study of piperidinium-based ionic liquids by polarizable molecular dynamics simulations

Contribution of molecular dynamics in pNMR for the structural determination of AnV and AnVI complexes in solution

Why Local and Non-local Terms are Essential for Second Harmonic Generation Simulation?

Microemulsion as model to predict free energy of transfer of electrolyte in solvent extraction

Liquid/liquid interface in periodic boundary condition

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations

Deciphering Second Harmonic Generation Signals

Investigation of the structure of concentrated NaOH aqueous solutions by combining molecular dynamics and wide-angle X-ray scattering

UO$_2$$^{2+}$ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

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

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

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

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

Simulating osmotic equilibria: A new tool for calculating activity coefficients in concentrated aqueous salt solutions

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

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

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

How ion condensation occurs at a charged surface: a molecular dynamics investigation of the stern layer for water–silica interfaces

Multi-scale modelling of uranyl chloride solutions

Thermodynamics of associated electrolytes in water: Molecular dynamics simulations of sulfate solutions

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

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

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

Mesoscopic modelling of frustration in microemulsions

Accounting for adsorption and desorption in Lattice-Boltzmann simulations

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

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

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

Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach

Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water

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

Molecular Dynamics Studies of Concentrated Binary Solutions of Lanthanide Salts: Structural and Exchange Dynamics

Temperature effects on Lanthanoids (III) hydration structure and dynamics.

Coarse-grained lanthanoid chloride aqueous solutions

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

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

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

A dynamic model to explain hydration behaviour across Lanthanide series

Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.

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

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+

Thermodynamic approach of uranium(VI) extraction by N,N-(2-ethylhexyl)isobutyramide

Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study

Phenomena associated to the transfer of rare earths involved in separation chemistry: from the molecular modelling to chemical engineering

Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study.

Activity Coefficients from Vapor-Liquid Interfaces: A Molecular Dynamics Approach for Separation Chemistry

Study of aggregation phenomena in the organic phase for separation chemistry

Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force

Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization

Molecular Dynamics study of La(H2O)216[3+]

Hydration of Ion La3+, a Molecular Dynamics Study

Hydrolysis of hard cations, a molecular dynamics study

Investigation of the role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study

Simulating osmotic equilibria A new tool to calculate activity coefficients in solution

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

Etude des trications lanthanide en solution aqueuse par dynamique moléculaire

Modélisation Multi-Echelle pour les Phénomènes de Transfert en Chimie Séparative : de l'Atome aux Procédés

Contribution of molecular dynamics in pNMR for the structural determination of An^V and An^VI complexes in solution

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

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺