Philippe Guilbaud

Documents

Identifiants chercheurs

philippe-guilbaud
ResearcherId : J-6455-2015
0000-0001-9777-8326
IdRef : 199339473

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
	Optimized Coordination of Uranyl in Engineered Calmodulin Site 1 Provides a Subnanomolar Affinity for Uranyl and a Strong Uranyl versus Calcium Selectivity Romain Pardoux , Sandrine Sauge-Merle , Nicolas Bremond , Maria Rosa Beccia , David Lemaire Inorganic Chemistry, 2022, ⟨10.1021/acs.inorgchem.2c03185⟩ Article dans une revue hal-03885835v1
	Inter-Site Cooperativity of Calmodulin N-Terminal Domain and Phosphorylation Synergistically Improve the Affinity and Selectivity for Uranyl Maria Rosa Beccia , Sandrine Sauge-Merle , Nicolas Brémond , David Lemaire , Pierre Henri Biomolecules, 2022, 12 (11), pp.1703. ⟨10.3390/biom12111703⟩ Article dans une revue hal-03861160v1
	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
	Les actinides leur interaction avec les processus biologiques: où en sommes-nous? Claude Alban , Jean Aupiais , Maria Rosa Beccia , C. Berthomieu , Damien Bourgeois L'Actualité Chimique, 2021, 460-461, pp.68-75 Article dans une revue hal-03188160v1
	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
	Perrhenate and pertechnetate complexation by an azacryptand in nitric acid medium Alexiane Thevenet , Cecile Marie , Christelle Tamain , Valeria Amendola , Ana Miljkovic Dalton Transactions, 2020, 49 (5), pp.1446-1455. ⟨10.1039/c9dt04314d⟩ Article dans une revue hal-02558026v1
	Bifunctional Amidophosphonate Molecules for Uranium Extraction in Nitrate Acidic Media A. Artese , Sandrine Dourdain , N. Felines , Guilhem Arrachart , N. Boubals Solvent Extraction and Ion Exchange, 2020, 38 (7), pp.703-718. ⟨10.1080/07366299.2020.1790527⟩ Article dans une revue hal-03084432v1
	Role of the Hydroxo Group in the Coordination of Citric Acid to Trivalent Americium Christelle Tamain , Laura Bonato , Jean Aupiais , Thomas Dumas , Dominique Guillaumont European Journal of Inorganic Chemistry, 2020, 2020 (14), pp.1331-1344. ⟨10.1002/ejic.202000124⟩ Article dans une revue hal-02558018v1
	DEHBA (di-2-ethylhexylbutyramide) gamma radiolysis under spent nuclear fuel solvent extraction process conditions Gregory Horne , Stephen Mezyk , Bruce Mincher , Christopher Zarzana , Cathy Rae Radiation Physics and Chemistry, 2020, 170, pp.108608. ⟨10.1016/j.radphyschem.2019.108608⟩ Article dans une revue hal-02558021v1
	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
	Aggregation in organic phases after solvent extraction of uranyl nitrate: X-ray scattering and molecular dynamic simulations Amaury Paquet , Olivier Diat , Laurence Berthon , Philippe Guilbaud Journal of Molecular Liquids, 2019, 277, pp.22-35. ⟨10.1016/j.molliq.2018.12.051⟩ Article dans une revue hal-02133578v1
	Effect of chemical environment on the radiation chemistry of N , N -di-(2-ethylhexyl)butyramide (DEHBA) and plutonium retention Gregory Horne , Christopher Zarzana , Travis Grimes , Cathy Rae , Joakim Ceder Dalton Transactions, 2019, 48 (38), pp.14450-14460. ⟨10.1039/c9dt02383f⟩ Article dans une revue hal-02558028v1
	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
	Insight of the metal-ligand interaction in f elements complexes by paramagnetic NMR spectroscopy M. Autillo , L. Guerin , T. Dumas , M. S. Grigoriev , A. M. Fedoseev Chemistry - A European Journal, 2019, 25 (17), pp.4435 -4451. ⟨10.1002/chem.201805858⟩ Article dans une revue cea-02339876v1
	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
	Radiolytic stability of N , N -dialkyl amide: effect on Pu( iv ) complexes in solution J. Drader , N. Boubals , B. Cames , D. Guillaumont , P. Guilbaud Dalton Transactions, 2018, 47 (1), pp.251-263. ⟨10.1039/C7DT03447D⟩ Article dans une revue cea-02528001v1
	Behaviour of the extractant Me-TODGA upon gamma irradiation: quantification of degradation compounds and individual influences on complexation and extraction V. Hubscher-Bruder , V. Mogilireddy , S. Michel , A. Leoncini , J. Huskens New Journal of Chemistry, 2017, 41 (22), pp.13700-13711. ⟨10.1039/C7NJ02136D⟩ Article dans une revue cea-02527987v1
	Complexation of Actinide(III) and Lanthanide(III) with H 4 TPAEN for a Separation of Americium from Curium and Lanthanides Nathalie Boubals , Christoph Wagner , Thomas Dumas , Léa Chanèac , Gabriel Manie Inorganic Chemistry, 2017, 56 (14), pp.7861-7869. ⟨10.1021/ACS.INORGCHEM.7B00603⟩ Article dans une revue cea-02528025v1
	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
	Structural Analysis of Uranyl Complexation by the EF‐Hand Motif of Calmodulin: Effect of Phosphorylation Sandrine Sauge-Merle , Florian Brulfert , Romain Pardoux , Pier Lorenzo Solari , David Lemaire Chemistry - A European Journal, 2017, 23 (61), pp.15505 - 15517. ⟨10.1002/chem.201703484⟩ Article dans une revue hal-01794613v1
	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
	Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations Donatien Gomes Rodrigues , Ophélie Fadel , Pierre Bauduin , Philippe Guilbaud , Annabelle L'Hermitte Green Chemistry, 2017, 19 (19), pp.4680-4689. ⟨10.1039/C7GC01769C⟩ Article dans une revue hal-02113543v1
	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
	Radiation chemistry of the branched-chain monoamide di-ethylhexyl-isobutyramide J. Drader , G. Saint Louis , J.M. Muller , M.-C. Charbonnel , P. Guilbaud Solvent Extraction and Ion Exchange, 2017, 35, pp.480-495. ⟨10.1080/07366299.2017.1379713⟩ Article dans une revue cea-02418704v1
	Synergism in a HDEHP/TOPO Liquid−Liquid Extraction System: An Intrinsic Ligands Property? O Pecheur , Sandrine Dourdain , D. Guillaumont , J. Rey , P Guilbaud Journal of Physical Chemistry B, 2016, 120, pp.2814-2823. ⟨10.1021/acs.jpcb.5b11693⟩ Article dans une revue cea-01294523v1
	Redox behavior of gas phase Pu(IV)-monodentate ligand complexes: an investigation by electrospray ionization mass spectrometry J. Drader , N. Martin , N. Boubals , N. Zorz , P. Guilbaud Journal of Radioanalytical and Nuclear Chemistry, 2016, 310 (1), pp.441-451. ⟨10.1007/S10967-016-4799-0⟩ Article dans une revue cea-02527975v1
	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 Calcium binding to the Calmodulin N-terminal domain to evaluate site-specific affinity constants and cooperativity Maria Rosa Beccia , Sandrine Sauge-Merle , David Lemaire , Nicolas Brémond , Romain Pardoux Journal of Biological Inorganic Chemistry, 2015, 20 (5), pp.905 - 919. ⟨10.1007/s00775-015-1275-1⟩ Article dans une revue hal-01561163v1
	New insights into the extraction of uranium(VI) by an N,N-dialkylamide F. Rodrigues , G. Ferru , Laurence Berthon , N. Boubals , P. Guilbaud Molecular Physics, 2014, 112, pp.1362-1374. ⟨10.1080/00268976.2014.902139⟩ Article dans une revue hal-01010443v1
	Specific Interaction between Uranium Anionic Complexes and the Cations of Bis(trifluoromethylsulfonyl)imide Based Ionic Liquids C. Cannes , C. Le Naour , P. Moisy , P. Guilbaud Inorganic Chemistry, 2013, 52, pp.11218-11227. ⟨10.1021/ic4014653⟩ Article dans une revue in2p3-00913078v1
	Complexation of Ln(III) and Am(III) with the Hydrosoluble TEDGA: Speciation and Thermodynamics Studies M.-C. Charbonnel , C. Berthon , L. Berthon , N. Boubals , F. Burdet Procedia Chemistry, 2012, 7, pp.20-26. ⟨10.1016/J.PROCHE.2012.10.005⟩ Article dans une revue cea-02528028v1
	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
	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
	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
	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
	Solvation of UCl62- anionic complex by MeBu3N+, BuMe2IM+, and BuMeIm(+) cations E. Boss , C. den Auwer , C. Berthon , P. Guilbaud , M. S. Grigoriev Inorganic Chemistry, 2008, 47, pp.5746-5755. ⟨10.1021/ic702477z⟩ Article dans une revue in2p3-00421531v1
	Experimental and Molecular Dynamics Studies of Dysprosium(III) Chloride Ionic Solutions for a Better Representation of the Microscopic Features Used within the Binding Mean Spherical Approximation. Alexandre Ruas , Philippe Guilbaud , Christophe den Auwer , Christophe Moulin , Jean-Pierre Simonin Journal of Physical Chemistry A, 2006, 110 (41), pp.11770-11779. ⟨10.1021/jp0609636⟩ Article dans une revue hal-00162065v1
	Actinide speciation in relation to biological processes Éric Ansoborlo , Odette Prat , Philippe Moisy , Christophe den Auwer , Philippe Guilbaud Biochimie, 2006, 88 (11), pp.1605 - 1618. ⟨10.1016/j.biochi.2006.06.011⟩ Article dans une revue hal-01930725v1
	Investigating actinide molecular adducts from absorption edge spectroscopy C. den Auwer , S.D. Conradson , P. Guilbaud , P. Moisy , J. Mustre de Leon Physica Scripta, 2005, T115, pp.891-893. ⟨10.1238/Physica.Topical.115a00891⟩ Article dans une revue in2p3-00273176v1
	Molecular dynamics simulations for the complexation of Ln3+ and UO2 2+ ions with tridentate ligand diglycolamide (DGA). M. Hirata , P. Guilbaud , M. Dobler , S. Tachimori Physical Chemistry Chemical Physics, 2003, 5, ⟨10.1039/B205127N⟩ Article dans une revue cea-02359274v1
	Dimerization of xanthene dyes in water: Experimental studies and molecular dynamic simulations S.D. Doyen , D. Doizi , P. Guilbaud , F. Djedaini-Pilard , B. Perly Journal of Physical Chemistry B, 2003, 107, pp.13803-13812. ⟨10.1021/jp034845j⟩ Article dans une revue hal-00095428v1

	Perrhenate and pertechnetate azacryptates in nitric acid solution A. Thevenet , C. Marie , Dominique Guillaumont , V. Amendola , Philippe Guilbaud IUPAC 2019- 47th IUPAC World Chemistry Congress, Jul 2019, Paris, France Communication dans un congrès cea-02972120v1
	Use of bifunctional compounds N, P for extracting uranium from aqueous solutions of nitric acid A. Artese , Sandrine Dourdain , Guilhem Arrachart , S Pellet-Rostaing , N. Boubals JNRC-RANC 2019, May 2019, Budapest, Hungary Communication dans un congrès cea-02394057v1
	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
	Use of bifunctional compounds N, P for uranium purification from aqueous solutions of nitric acid A. Artese , Sandrine Dourdain , Guilhem Arrachart , A. Leydier , S Pellet-Rostaing Balard Conferences 2018, Jun 2018, Montpellier, France Communication dans un congrès cea-02339123v1
	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
	Actinide hexanuclear cluster [an6(oh)4(o)4(h2o)8]12+ (an = u(iv), np(iv), pu(iv)) structure, synthesis mechanism and physical-chemical properties C. Tamain , T. Dumas , D. Guillaumont , P. Guilbaud , C. Hennig actinides 2017, Jul 2017, Sendai, Japan Communication dans un congrès hal-02419641v1
	Structure and radiolytic stability of monoamide-actinide complexes P. Guilbaud , E. Acher , L. Berthon-Nigond , T. Dumas , J. Drader INCC (5th-International Nuclear Chemistry Congress), Aug 2017, Goteborg, Sweden Communication dans un congrès hal-02433867v1
	Determination of the structure in organic solution combining experimental characterization and molecular dynamic simulation A. Paquet , Laurence Berthon , Philippe Guilbaud , Olivier Diat , N. Boubals ISEC 2017 – The 21st International Solvent Extraction Conference, Nov 2017, Miyazaki, Japan Communication dans un congrès cea-02434031v1
	an(iii) and ln(iii) complexation with tpaen selectivity quantification for an americium(iii) separation process. N. Boubals , L. Chaneac , T. Dumas , G. Manie , P. Guilbaud ISMEC 2016International Symposium on metal complexes, Jun 2016, Barcelone, Spain Communication dans un congrès hal-02442284v1
	Investigation under ionizing radiation of An-ligand complexes in solution by electrospray ionization mass spectrometry J. Drader , N. Boubals , N. Zorz , P. Guilbaud , M.-C. Charbonnel JECR (18e JOURNEES D'ETUDES DE LA CHIMIE SOUS RAYONNEMENT), May 2016, Balaruc-Les-Bains, France Communication dans un congrès cea-02442306v1
	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
	Synthesis and structural characterization of actinide(U(VI) or Pu(IV))-monoamide compounds C. Tamain , Y. Cherkaski , T. Dumas , M-C. Charbonnel , P. Guilbaud 9th international conference on f-element 2015, Sep 2015, Oxford, United Kingdom Communication dans un congrès cea-02500825v1
	Spéciation moléculaire et supramoléculaire dans les phases organiques : couplage entre DXPA et simulations de dynamique moléculaire Philippe Guilbaud , L. Berthon-Nigond , D. Gomes-Rodrigues , Olivier Diat , R.-J. Ellis SCF15 - Congrès 2015 de la Société Chimique de France: Chimie et transition énergétique, Jul 2015, Lille, France Communication dans un congrès cea-02506789v1
	Compréhension des mécanismes synergiques pour l'extraction d'Uranium des minerais phosphoriques O Pecheur , Dominique Guillaumont , Sandrine Dourdain , Philippe Guilbaud , Laurence Berthon Journée Uranium 2014, Nov 2014, Orsay, France Communication dans un congrès cea-02948155v1

	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

Philippe Guilbaud

Présentation

Publications

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

Optimized Coordination of Uranyl in Engineered Calmodulin Site 1 Provides a Subnanomolar Affinity for Uranyl and a Strong Uranyl versus Calcium Selectivity

Inter-Site Cooperativity of Calmodulin N-Terminal Domain and Phosphorylation Synergistically Improve the Affinity and Selectivity for Uranyl

Liquid/liquid interface in periodic boundary condition

Les actinides leur interaction avec les processus biologiques: où en sommes-nous?

Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations

Perrhenate and pertechnetate complexation by an azacryptand in nitric acid medium

Bifunctional Amidophosphonate Molecules for Uranium Extraction in Nitrate Acidic Media

Role of the Hydroxo Group in the Coordination of Citric Acid to Trivalent Americium

DEHBA (di-2-ethylhexylbutyramide) gamma radiolysis under spent nuclear fuel solvent extraction process conditions

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

Aggregation in organic phases after solvent extraction of uranyl nitrate: X-ray scattering and molecular dynamic simulations

Effect of chemical environment on the radiation chemistry of N , N -di-(2-ethylhexyl)butyramide (DEHBA) and plutonium retention

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

Insight of the metal-ligand interaction in f elements complexes by paramagnetic NMR spectroscopy

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

Radiolytic stability of N , N -dialkyl amide: effect on Pu( iv ) complexes in solution

Behaviour of the extractant Me-TODGA upon gamma irradiation: quantification of degradation compounds and individual influences on complexation and extraction

Complexation of Actinide(III) and Lanthanide(III) with H 4 TPAEN for a Separation of Americium from Curium and Lanthanides

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

Structural Analysis of Uranyl Complexation by the EF‐Hand Motif of Calmodulin: Effect of Phosphorylation

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

Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations

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

Radiation chemistry of the branched-chain monoamide di-ethylhexyl-isobutyramide

Synergism in a HDEHP/TOPO Liquid−Liquid Extraction System: An Intrinsic Ligands Property?

Redox behavior of gas phase Pu(IV)-monodentate ligand complexes: an investigation by electrospray ionization mass spectrometry

Multi-scale modelling of uranyl chloride solutions

Thermodynamics of Calcium binding to the Calmodulin N-terminal domain to evaluate site-specific affinity constants and cooperativity

New insights into the extraction of uranium(VI) by an N,N-dialkylamide

Specific Interaction between Uranium Anionic Complexes and the Cations of Bis(trifluoromethylsulfonyl)imide Based Ionic Liquids

Complexation of Ln(III) and Am(III) with the Hydrosoluble TEDGA: Speciation and Thermodynamics Studies

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

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

Coarse-grained lanthanoid chloride aqueous solutions

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

Solvation of UCl62- anionic complex by MeBu3N+, BuMe2IM+, and BuMeIm(+) cations

Experimental and Molecular Dynamics Studies of Dysprosium(III) Chloride Ionic Solutions for a Better Representation of the Microscopic Features Used within the Binding Mean Spherical Approximation.

Actinide speciation in relation to biological processes

Investigating actinide molecular adducts from absorption edge spectroscopy

Molecular dynamics simulations for the complexation of Ln3+ and UO2 2+ ions with tridentate ligand diglycolamide (DGA).

Dimerization of xanthene dyes in water: Experimental studies and molecular dynamic simulations

Perrhenate and pertechnetate azacryptates in nitric acid solution

Use of bifunctional compounds N, P for extracting uranium from aqueous solutions of nitric acid

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

Use of bifunctional compounds N, P for uranium purification from aqueous solutions of nitric acid

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

Actinide hexanuclear cluster [an6(oh)4(o)4(h2o)8]12+ (an = u(iv), np(iv), pu(iv)) structure, synthesis mechanism and physical-chemical properties

Structure and radiolytic stability of monoamide-actinide complexes

Determination of the structure in organic solution combining experimental characterization and molecular dynamic simulation

an(iii) and ln(iii) complexation with tpaen selectivity quantification for an americium(iii) separation process.

Investigation under ionizing radiation of An-ligand complexes in solution by electrospray ionization mass spectrometry

Study of aggregation phenomena in the organic phase for separation chemistry

Synthesis and structural characterization of actinide(U(VI) or Pu(IV))-monoamide compounds

Spéciation moléculaire et supramoléculaire dans les phases organiques : couplage entre DXPA et simulations de dynamique moléculaire

Compréhension des mécanismes synergiques pour l'extraction d'Uranium des minerais phosphoriques

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