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Strontium selectivity in sodium nonatitanate Na4Ti9O20·xH2O

Arnaud Villard , Bertrand Siboulet , Guillaume Toquer , Aurélie Merceille , Agnès Grandjean , et al.
Journal of Hazardous Materials, 2015, 283, pp.432-438. ⟨10.1016/j.jhazmat.2014.09.039⟩
Journal articles hal-02000305v1

Primitive models of ions in solution from molecular descriptions: A perturbation approach

John Molina , Jean-François Dufrêche , Mathieu Salanne , Olivier Bernard , Pierre Turq
Journal of Chemical Physics, 2011, 135 (23), pp.234509. ⟨10.1063/1.3668098⟩
Journal articles hal-02002570v1
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New Insights into the Recovery of Strategic and Critical Metals by Solvent Extraction

Jason Love , Manuel Miguirditchian , A. Chagnes
Bruce A Moyer. Ion Exchange and Solvent Extraction, 23, CRC Press, pp.1-44, 2019, Changing the Landscape in Solvent Extraction, 9781315114378
Book sections hal-02265140v1
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One-Dimensional Molecular Crystal of Phthalocyanine Confined into Single-Walled Carbon Nanotubes

Laurent Alvarez , Fallou Fall , Anouar Belhboub , Rozenn Le Parc , Yann Almadori , et al.
Journal of Physical Chemistry C, 2015, 119 (9), pp.5203-5210. ⟨10.1021/acs.jpcc.5b00168⟩
Journal articles hal-01123545v1

Determination of the Solubility of Rhabdophanes LnPO4·0.667 H2O (Ln = La to Dy)

Clémence Gausse , Stephanie Szenknect , Danwen Qin , Adel Mesbah , Nicolas Clavier , et al.
European Journal of Inorganic Chemistry, 2016, 2016 (28), pp.4615-4630. ⟨10.1002/ejic.201600517⟩
Journal articles istex hal-02010069v1

Kinetics of hydrogen permeation through a Ni-base alloy membrane exposed to primary medium of pressurized water reactors

Loic Marchetti , Frantz Martin , Frédéric Datcharry , Jacques Chêne
Corrosion Science, 2018, 144, pp.1-12. ⟨10.1016/J.CORSCI.2018.05.027⟩
Journal articles hal-02110433v1
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Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

John Jairo Molina , Jean-François Dufrêche , Mathieu Salanne , Olivier Bernard , Marie Jardat , et al.
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2009, 80 (6), pp.065103. ⟨10.1103/PhysRevE.80.065103⟩
Journal articles hal-02002625v1
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Temperature dependence of $^1H$ paramagnetic chemical shifts in actinide complexes, beyond Bleaney's theory: The An$^{VI}$O$_2^{2+}$ – Dipicolinic AcidcComplexes (An=Np, Pu) as an Example

Matthieu Autillo , Md. Ashraful Islam , Julie Héron , Laetitia Guérin , Eléonor Acher , et al.
Chemistry - A European Journal, 2021, 27 (24), pp.7138-7153. ⟨10.1002/chem.202005147⟩
Journal articles hal-03215097v1

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⟩
Journal articles hal-01999620v1

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⟩
Journal articles hal-01998379v1

Multicomponent Model for the Prediction of Nuclear Waste/Rare-Earth Extraction Processes

Mario Špadina , Klemen Bohinc , Thomas Zemb , Jean-François Dufrêche
Langmuir, 2018, 34 (35), pp.10434-10447. ⟨10.1021/ACS.LANGMUIR.8B01759⟩
Journal articles hal-01998185v1
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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
Conference poster hal-02142629v1

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
Conference papers cea-02338617v1

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
Conference papers hal-02441923v1
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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 , et al.
LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France
Conference papers cea-02491621v1

Analysis of the second harmonic generation signal from a liquid/air and liquid/liquid interface

Thanh Tung Pham , Alban Jonchere , Jean-François Dufrêche , Pierre-Francois Brevet , Olivier Diat
Journal of Chemical Physics, 2017, 146 (14), pp.144701. ⟨10.1063/1.4979879⟩
Journal articles hal-02000024v1

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⟩
Journal articles hal-03120483v1

Surface activity and molecular organization of metallacarboranes at the air/water interface revealed by nonlinear optics

Pierre-Marie Gassin , Luc Girard , Gaelle Martin-Gassin , Damien Brusselle , Olivier Diat , et al.
Langmuir, 2015, 31 (8), pp.2297. ⟨10.1021/acs.langmuir.5b00125⟩
Journal articles hal-01112491v1

Synthesis, Crystal Structure, Theoretical, and Resistivity Study of BaUSe 3

Jai Prakash , Maria Tarasenko , Adel Mesbah , Sébastien Lebègue , Christos Malliakas , et al.
Inorganic Chemistry, 2016, 55 (15), pp.7734-7738. ⟨10.1021/acs.inorgchem.6b01202⟩
Journal articles hal-02045476v1

Thermodynamic description of synergy in solvent extraction: I. Enthalpy of mixing at the origin of synergistic aggregation

J. Rey , Sandrine Dourdain , Jean-François Dufrêche , Laurence Berthon , J. Muller , et al.
Langmuir, 2016, 32 (49), pp.13095-13105. ⟨10.1021/acs.langmuir.6b02343⟩
Journal articles hal-02000053v1

Density and activity of pertechnetic acid aqueous solutions at T = 298.15 K

P. Moeyaert , L. Abiad , C. Sorel , Jean-François Dufrêche , A. Ruas , et al.
Journal of Chemical Thermodynamics, 2015, 91, pp.94-100. ⟨10.1016/j.jct.2015.07.006⟩
Journal articles hal-02000113v1

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⟩
Journal articles hal-02000133v1
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Nano-ions in interaction with non-ionic surfactant self-assemblies

Max Hohenschutz
Theoretical and/or physical chemistry. Université Montpellier, 2020. English. ⟨NNT : 2020MONTS064⟩
Theses tel-03173636v1

Mechanism of trivalent actinide/lanthanide separation using bis (2,4,4-trimethylpentyl) dithiophosphinic acid (cyanex 301) and neutral O-bearing Co-extractant synergistic mixtures

G. Ionova , S. Ionov , C. Rabbe , C. Hill , C. Madic , et al.
Solvent Extraction and Ion Exchange, 2007, 19 (3), pp.391-414. ⟨10.1081/SEI-100103277⟩
Journal articles cea-03239154v1

IR Fingerprints of U(VI) Nitrate Monoamides Complexes: A Joint Experimental and Theoretical Study

Antonio Prestianni , Laurent Joubert , Alexandre Chagnes , Gerard Cote , Marie-Noelle Ohnet , et al.
Journal of Physical Chemistry A, 2010, 114 (40), pp.10878-10884. ⟨10.1021/JP106467P⟩
Journal articles cea-03095730v1

Multi-scale modelling of uranyl chloride solutions

Thanh-Nghi Nguyen , Magali Duvail , Arnaud Villard , John Jairo Molina , Philippe Guilbaud , et al.
Journal of Chemical Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩
Journal articles hal-02000182v1
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Deformation of a liquid near an AFM tip: molecular dynamics approach

Lolita Hilaire , Bertrand Siboulet , Sophie Charton , René Ledesma-Alonso , Dominique Legendre , et al.
Langmuir, 2020, 36 (30), pp.8993-9004. ⟨10.1021/acs.langmuir.0c00023⟩
Journal articles hal-02924910v1
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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
Habilitation à diriger des recherches tel-03326911v1

Atomic charges for molecular dynamics calculations

J.-P Dognon , S Durand , G Granucci , B Lévy , P Millié , et al.
Journal of Molecular Structure: THEOCHEM, 2000, 507 (1-3), pp.17-23. ⟨10.1016/S0166-1280(99)00343-7⟩
Journal articles istex cea-03239111v1

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⟩
Journal articles cea-03326157v1