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Philippe Guilbaud

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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, inPress, ⟨10.1021/acs.jctc.3c01162⟩
Journal articles hal-04417824v1
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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⟩
Journal articles hal-03861160v1

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⟩
Journal articles hal-03885835v1

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
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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
Journal articles 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⟩
Journal articles hal-03201940v1
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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⟩
Journal articles 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⟩
Journal articles hal-02558018v1

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⟩
Journal articles hal-02558026v1

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⟩
Journal articles hal-02558021v1

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⟩
Journal articles hal-02558028v1

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⟩
Journal articles hal-02133578v1

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⟩
Journal articles hal-02109047v1
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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⟩
Journal articles hal-02161600v1
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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⟩
Journal articles 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⟩
Journal articles hal-01998392v1
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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⟩
Journal articles 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⟩
Journal articles cea-02528001v1

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⟩
Journal articles cea-02528025v1

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⟩
Journal articles cea-02527987v1
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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⟩
Journal articles hal-01794613v1

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
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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⟩
Journal articles cea-02418704v1

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⟩
Journal articles hal-02000040v1

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⟩
Journal articles hal-02113543v1

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⟩
Journal articles hal-02000001v1

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⟩
Journal articles cea-02527975v1

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⟩
Journal articles cea-01294523v1

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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-02002610v1
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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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles in2p3-00273176v1

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⟩
Journal articles hal-00095428v1

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⟩
Journal articles cea-02359274v1
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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
Conference papers cea-02972120v1
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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
Conference papers cea-02394057v1
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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
Conference papers cea-02339123v1
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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
Conference papers cea-02338585v1

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
Conference papers 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
Conference papers hal-02419641v1
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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
Conference papers cea-02434031v1

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
Conference papers hal-02433867v1

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
Conference papers 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
Conference papers hal-02441923v1

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
Conference papers hal-02442284v1

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
Conference papers cea-02500825v1
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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
Conference papers 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
Conference papers cea-02948155v1
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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
Conference poster hal-02417800v1