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Page Personnelle de Marie-Liesse DOUBLET

Directrice de Recherche 2nde Classe - CNRS
Électronique des solides

Institut Charles GERHARDT - CNRS 5253
Université Montpellier 2 - Bât.15 - CC 1501
Place Eugène Bataillon
34 095 Montpellier Cedex 5

Contact : Marie-Liesse.Doublet_at_univ-montp2.fr

Publications
Conférences Invitées
Communications orales
Contrats

Parcours

- HDR Habilitation à Diriger des Recherches - 2006 "Grandeurs Locales et Liaison Chimique : Outils d’Analyse pour l’Étude des Propriétés Macroscopiques des Solides Périodiques."
- Détachement à l’Institut des Matériaux Jean Rouxel (IMN - Nantes) - 2001-2002
- Stage Post-Doctoral à l’Université Libre d’Amsterdam (Laboratoire de Chimie-Physique Théorique du Prof. E.-J. Baerends) - 1994-1995
- Thèse de l’Université d’Orsay « Étude Théorique de la Structure Électronique de Matériaux de Basse Dimensionnalité » (Directeur : E. Canadell) - 1991-1994
- Cursus Universitaire à l’Université d’Orsay - 1986-1991


Thèmes de Recherche

  • Les matériaux pour la production et le stockage de l’énergie
    • Matériaux pour batteries Li-Ion / Propriétés rédox
    • Electrochimie aux interfaces / Concepts et Rédox
  • Les systèmes fortement corrélés
    • Oxydes de métaux de transition / Propriétés magnétiques
    • Conducteurs Organiques / Propriétés de transport
  • Développements méthodologiques
    • Traitement de la corrélation électronique dans les conducteurs de basse dimensionnalité / Hamiltoniens effectifs de type t-J variationnel
    • Traitement de l’entropie de configuration dans les matériaux d’électrode pour batteries Li-Ion / Modèle de Bethe-Peierls adapté au cas hexagonal
    • Approches super-réseaux pour le traitement explicite des interfaces électrochimiques

Conférences Invitées

  • Conférences Honorifiques
    • Collège de France - (Paris - Février 2014) Une Chimie Théorique Combinatoire pour l’Etablissement d’un Génome des Matériaux ? M.-L. Doublet
  • Conférences Plénières (Congrès / Worshop Internationaux)
    • International Workshop : Quantum Chemistry Beyond The Arctic Circle - (Norvège - Juin 2010) "Quantum Chemistry and Energy Storage : Challenges and Related Isssues" M.-L. Doublet
    • LiBD2009 - Lithium Battery Discussion (Arcachon - Septembre 2009) "Local Chemical Bond Analyses : Another way to rationalize and predict redox mechanisms in electrode materials for Li-Ion batteries" M.-L. Doublet
    • International Worshop : Multiscale Modelling of Materials for Energy Conversion Applications (Athènes - Novembre 2012) "The challenge of multi-scale in Li-Ion Batteries" M.-L. Doublet
  • Conférences Plénières (Congrès Nationaux)
    • XIè RCTF - Réunion des Chimistes Théoriciens Francophones (Nancy - Juillet 2006) "Analyse Locale et Liaison Chimique : Outils Théoriques Appliqués à la Conception de Nouvelles Batteries au Lithium" M.-L. Doublet
  • Key-notes / Conférences Invitées
    • CECAM 2016 : Liquid/Solid interfaces : Structure and dynamics from spectroscopy and simulations (Lauzanne – Janvier 2016) Recent advances in electrochemical interfaces in Li-ion batteries
    • PsiK International Meeting 2015 : Solid/Liquid Interfaces : Vibrational Spectroscopy from Theory and Experiments (Juin 2015) Recent advances in electrochemical interfaces in Li-ion batteries
    • Workshop on Molecular Sciences : Facing Up to Major Societal Challenges (Nancy – Octobre 2014) Materials for Energy Storage ; Challenges and Related Issues
    • ISE 2014 - 65th Meeting of the Electrochemical Society – (Lauzanne, Suisse – Août 2014) Interface Electrochemistry in Li-ion Batteries
    • PUMA – MIND 2014 - Workshop on multiscale modeling for PEMFC – (Grenoble, France – Juin 2014) Interface Electrochemistry in Li-ion Batteries
    • CECAM 2013 : 1st Workshop on Modeling Oxide/Water Interfaces and Reactivity (Paris - Décembre 2013) "Interface Electrochemistry in Li-Ion Batteries" M.-L. Doublet
    • ECS 2013 - 224th Meeting of the Electrochemical Society (San Francisco, Etats-Unis - Octobre 2013) "Beyond the Inductive Effect for Increasing the Voltage of Cathodes in Li-Ion Batteries" M.-L. Doublet
    • ISE 2013 - 64th Meeting of the International Society of Electrochemistry (Santiago de Querétaro, Mexique - September 2013) "Interface Migrations in Electrode Materials for Li-ion Batteries : From First-Principles to Multi-Scale Approaches" M.-L. Doublet
    • IBA 2013 - International Battery Association Meeting (Barcelone - Mars 2013) "Bulk, Surface, Interface Electrochemistry from first-principles DFT calculations" M.-L. Doublet
    • Séminaire CFCAM et CEA/DEN/DRCP Modélisation multi‐échelle : applications aux procédés physico‐chimiques (Paris, Février 2013) "Impact of Interface Electrochemistry on Li-Battery Performance : A first-step study towards multi-scale modeling" M.-L. Doublet
    • JFJPC 13 - 13ème Journées Francophones des Jeunes Physico-Chimistes (Dinard - Octobre 2012) "La chimie théorique appliquée aux matériaux d’électrodes pour batteries Li-Ion : Conception et Rationalisation " M.-L. Doublet
    • ISE 2012 - 63rd Meeting of the International Society of Electrochemistry (Prague - Août 2012) "Interface Electrochemistry in Materials for Li-Ion Batteries" M.-L. Doublet
    • 7th International Symposium on Inorganic Phosphate Materials for Energy Storage (Chicago - Novembre 2011) "Crystal Structure vs. Electrochemical Voltage in the New Family of High Potential Cathodes, the LiMSO4F (M = Fe, Mn, Co, Ni). A DFT+U Study" M.-L. Doublet
    • PPSS Pacific Power Source Symposium (Kona - Janvier 2011) "Interface Electrochemistry in Conversion Materials" M.-L.Doublet
    • ISE 2010 - 61rd Meeting of the International Society of Electrochemistry (Nice, Septembre 2010) "Design of Electrode Materials for Li-ion Batteries from First-Principles" M.-L. Doublet
    • WRRS World Round Robin Seminar (Montpellier - Mars 2010) "First-Principles DFT calculations for Li-Ion Batteries" M.-L.Doublet
    • IBA - PPSS Pacific Power Source Symposium (Kona - Janvier 2010) "Design of New Electrode Materials for Li-Ion Batteries from First-Principles" M.-L.Doublet
    • YESS - Nano Young Engineering Scientists Symposium 2009 (Saclay - November 2009) "Design of New Electrode Materials for Li-Ion Batteries : Strategy and related issues" M.-L.Doublet
    • MRS-ICMAT 2009 International Conference on Materials for Advanced Technologies (Singapour - Juin 2009) "New Concepts of Redox Centres in Electrode Materials for Li-Ion Batteries : A Step by Step Theoretical Approach" M.-L. Doublet
    • International Worshop on Fundamentals of Li-based Batteries (Tegernsee, Allemagne - Novembre 2008) "Design of New Anodes for Li-Ion Batteries : Strategy and Related Issues" M.-L. Doublet
    • 11th ECSTI 11th EuroConference on Science and Technology of Ionics (Batz sur Mer - Septembre 2007) "Step by step construction of the electronic structure of ideal electrode material" M.-L. Doublet
    • 6th Japan-France Joint Seminar on Lithium Ion Batteries (Kawaguchiko, Japon - Septembre 2006) "Local Chemical Bond Analysis to predict the Redox Properties of Electrode Materials for Li-Ion Batteries" M.-L. Doublet
    • IBA - HBC 2006 - International Battery Association" (Kona, Hawaii - Janvier 2006) "A New Phase Diagram for Li-Graphite between Stage II and Stage I" M.-L. Doublet
    • MSR 2005 - Fall Meeting of Material Research Science (Boston, USA - Novembre 2005) "Local Chemical Bond Analysis to predict the Redox Properties of Electrode Materials for Li-Ion Batteries" M.-L. Doublet
    • 204th ECS - Meeting of the Electrochemical Society (Orlando, USA -Octobre 2003) "Original Structural Behavior induced by Electrochemical Redox Reaction in Li9TiP4 Anode Material" M.-L. Doublet
  • Lectures (Universités Etrangères)
    • Van’Hoff Institute of Amsterdam - Department of Chemistry (Amsterdam, Pays-Bas - Mai 2013) "First-Principles Approaches to Li-Batteries : From the Design of New Electrode Materials to the Impact of Surface/Interface on the Battery Performance" M.-L. Doublet
    • Waterloo University - Department of Chemistry (Waterloo, Canada - Juin 2007) "Electronic Structure Calculations and Chemical Bond Analyses : Application to Lithium-Ion Batteries" M.-L. Doublet
    • National Institute of Chemistry (Ljubljana, Slovenie - Janvier 2006) "Electronic Structure Calculations and Chemical Bond Analyses : Application to Transition Metal Pnictides, a new class of Anode Materials for Lithium-Ion Batteries " M.-L. Doublet
    • California Institute of Technology : Material Research Lectures of CALTECH (Pasadena, USA) Septembre 2004 "Enligthening Redox Chemistry through Electronic Structure Calculations and Chemical Bonding Analyses : Application to Transition Metal Pnictides, a new class of Anode Materials for Lithium-Ion Batteries" M.-L. Doublet

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Communications Orales

  • Marie-Liesse Doublet, Matthieu Saubanère, Mouna Ben Yahia, Sébastien Lebègue,
    Approche Conceptuelle pour Déterminer le Potentiel de Matériaux d'Electrodes pour Li-ion Batteries

    «SF2M 2015»,
    Paris, France, 26-28 octobre 2015,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol, Rémi Khatib,
    Interface Electrochemistry in Conversion Reactions ... from first-principles

    «13eme Journées de la Matière Condensée»,
    Montpellier, France, août 2012,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol,
    Interface Electrochemistry in Li-Ion Materials

    «MRS 2011 - Material Research Science.»,
    San Francisco, avril 2011,
  • Marie-Liesse Doublet, ,
    New Concepts of Redox Centers in Electrode Materials for Li-Ion Batteries

    «WATOC 2008 "World Association of Theoretical and Computational Chemists"»,
    Sydney, Australie, septembre 2008,
  • Marie-Liesse Doublet, Jerome Bernardi, Simeon Boyanov, Laure Monconduit, Manfred Womes, F. Gillot, L. Dupont, J.-M. Tarascon,
    Evidence of a Two-Step Insertion / Conversion Redox Reaction in the LixFeP System through First-Principles Phase Diagram Calculations

    «International Meeting on Lithium Batteries IMLB 2006»,
    Biarritz, France, 18-23 juin 2006,
  • Marie-Liesse Doublet, Marie-Liesse Doublet, Jerome Bernardi, Simeon Boyanov, Laure Monconduit, Manfred Womes, F. Gillot, L. Dupont, J.-M. Tarascon,,
    Evidence of a Two-Step Insertion / Conversion Redox Reaction in the LixFeP System through First-Principles Phase Diagram

    «International Meeting on Lithium Batteries IMLB 2006»,
    Biarritz, France, juin 2006,
  • Marie-Liesse Doublet, Y. Reynier, R. Yazami,
    Experimental / Theoretical Evidence for a new Phase Diagram of Lithium Intercalated Graphite Li-GIC between Stage II and Stage I

    «Lithium Battery Discussion 2005»,
    Arcachon, France, mai 2005,
  • Marie-Liesse Doublet, Laure Monconduit, F. Gillot F. Gillot,
    Redox Mechanism in Manganese Phosphides

    «Lithium Battery Discussion 2005»,
    Arcachon, France, mai 2005,
  • Référénce n° 6762:
  • Haut de page


    Enseignement

    • Enseignement Académique
      • Depuis 2000 ( 20h/an) ENS - École Normale Supérieure de Cachan "Cours de Structure Électronique des Solides"
      • Depuis 2006 ( 8h/2an) RCT - Master 2 du Réseau de Chimie Théorique "Cours de Structure Électronique des Solides"
      • 1999/2000 (20h) DEA Matériaux - Université Montpellier 2 "Cours de Chimie des Solides"
      • De 1996 à 1999 (15/an) Maîtrise Chimie Fondamentale - Université Montpellier 2 "Cours de Chimie des Solides"
      • 1996/1997 (15h) Magistère Physico-Chimie Moléculaire - Université Orsay "Cours et TD de Chimie des Solides)
      • 1995/1996 (15h) Licence Chimie Organique - Université Montpellier 2 "TD Mécanique Quantique"
      • 1995/1996 (15h) ENSCM - 2nde année - Ecole Nationale Supérieure de Chimie de Montpellier "TD Mécanique Quantique"
      • 1991/1994 Monitorat d’Enseignement à l’Université d’Orsay "TD Atomistique - TD Structure Électronique des Solides - TP Chimie Inorganique"
    • Enseignement Spécifique
      • 2007 (25h Cours/TD) Summer School ALISTORE - Institut de Chimie de Ljubjlana (Slovénie) "Computational Chemistry applied to Materials for Energy Storage"
      • 2007 (25h Cours) Master Class - Université Waterloo (Canada) "An initiation to Electronic Structure of Solids : from theory to labwork."
      • 1999 (3h Cours) GALERNE 1999 (Piriac) " Les Méthodes Corrélées de la Chimie Quantique"
      • 1998 (8h Cours/TD) Ecole Thématique de Chimie Théorique (Bordeaux) "La Théorie de la Fonctionnelle de la Densité"
      • 1998 (1h30 Cours) Ecole Thématique Matériaux Complexes (Saint-Mathieu de Tréviers) "Approche Locale de la Fonctionnelle de la Densité"

    Liste des Publications de Marie-Liesse Doublet

    Années 2015 - 2005

  • Alexis Grimaud, Arnaud Demortière, Matthieu Saubanère, Walid Dachraoui, Martial Duchamp, Marie-Liesse Doublet and Jean-Marie Tarascon
    Activation of surface oxygen sites on an iridium-based model catalyst for the oxygen evolution reaction,
    Nature Energy 2016, 2, 16189
  • Ying Xie, Matthieu Saubanère and Marie-Liesse Doublet
    Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries,
    Energy Environ. Sci. 2017, 10, 266-274
  • Arnaud J. Perez, Dmitry Batuk, Matthieu Saubanère, Gwenaelle Rousse, Dominique Foix, Eric McCalla, Erik J. Berg, Romain Dugas, Karel H W. van den Bos, Marie-Liesse Doublet, Danielle Gonbeau, Artem M. Abakumov, Gustaaf Van Tendeloo and Jean-Marie Tarascon
    Strong Oxygen Participation in the Redox Governing the Structural and Electrochemical Properties of Na-Rich Layered Oxide Na2IrO3,
    Chem. Mater. 2016, 28, 8278-8288
  • Meiling Sun, Gwenaëlle Rousse, Matthieu Saubanère, Marie-Liesse Doublet, Daniel Dalla Corte and Jean-Marie Tarascon
    A2VO(SO4)2 (A = Li, Na) as Electrodes for Li-Ion and Na-Ion Batteries,
    Chem. Mater. 2016, 28, 6637-6643
  • Meiling Sun, Gwenaëlle Rousse, Daniel Dalla Corte, Matthieu Saubanère, Marie-Liesse Doublet and Jean-Marie Tarascon
    A Fully Ordered Triplite, LiCuSO4F,
    Chem. Mater. 2016, 28, 1607-1610
  • Matthieu Saubanère, Eric McCalla, Jean-Marie Tarascon and Marie-Liesse Doublet
    The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries,
    Energy Environ. Sci. 2016, 9, 984-991
  • Eric McCalla, Artem M. Abakumov, Matthieu Saubanère, Dominique Foix, Erik J. Berg, Gwenaelle Rousse, Marie-Liesse Doublet, Danielle Gonbeau, Petr Novak, Gustaaf Van Tendeloo, Robert Dominko and Jean-Marie Tarascon
    Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries,
    Science 2015, 350, 1516-1521
  • M. Sathiya, K. Ramesha, G. Rousse, D. Foix, D. Gonbeau, K. Guruprakash, A.S. Prakash, M.-L. Doublet and J.-M. Tarascon
    Li4NiTeO6 as a positive electrode for Li-ion batteries,
    Chem. Commun. 2013, 49, 11376-11378
  • Eric McCalla, Annigere S. Prakash, Erik Berg, Matthieu Saubanère, Artem M. Abakumov, Dominique Foix, Benedikt Klobes, Moulay-Tahar Sougrati, Gwenaelle Rousse, Florent Lepoivre, Sathiya Mariyappan, Marie-Liesse Doublet, Danielle Gonbeau, Petr Novak, Gustaaf Van Tendeloo, Raphaël P. Hermann and Jean-Marie Tarascon
    Reversible Li-Intercalation through Oxygen Reactivity in Li-Rich Li-Fe-Te Oxide Materials,
    J. Electrochem. Soc. 2015, 162, A1341-A1351
  • Meiling Sun, Gwenaëlle Rousse, Artem M. Abakumov, Matthieu Saubanère, Marie-Liesse Doublet, Juan Rodriguez-Carjaval, Gustaaf Van Tendeloo and Jean-Marie Tarascon
    Li2Cu2O(SO4)2: a Possible Electrode for Sustainable Li-Based Batteries Showing a 4.7 V Redox Activity vs Li+/Li0,
    Chem. Mater. 2015, 27, 3077-3087
  • D. Meggiolaro, G. Gigli, A. Paolone, P. Reale, M.-L. Doublet and S. Brutti
    Origin of the Voltage Hysteresis of MgH2 Electrodes in Lithium Batteries,
    J. Phys. Chem. C 2015, 119, 17044-17052
  • Matthieu Saubanère, Mouna Ben Yahia, Frédéric Lemoigno and Marie-Liesse Doublet
    Influence of polymorphism on the electrochemical behavior of MxSb negative electrodes in Li/Na batteries,
    J. Power Sources 2015, 280, 695-702
  • M. Sathiya, Artem M. Abakumov, D. Foix, G. Rousse, K. Ramesha, H. Vezin, C.P. Laisa, A. Prakash, D. Gonbeau, Matthieu Saubanère, M.-L. Doublet, G. VanTendeloo and J.-M. Tarascon
    Origin of voltage decay in high-capacity layered oxide electrodes,
    Nat. Mater. 2015, 14, 230-238
  • Matthieu Saubanère, Mouna Ben Yahia, Sébastien Lebègue and Marie-Liesse Doublet
    An intuitive and efficient method for cell voltage prediction of lithium and sodium-ion batteries,
    Nat. Commun. 2014, 5, 5559
  • Marcus Fehse, Mouna Ben Yahia, Laure Monconduit, Frédéric Lemoigno, Marie-Liesse Doublet, Florent Fischer, Cécile Tessier and Lorenzo Stievano
    New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations,
    J. Phys. Chem. C 2014, 118, 27210-27218
  • Meiling Sun, Gwenaëlle Rousse, Artem M. Abakumov, Gustaaf Van Tendeloo, Moulay-Tahar Sougrati, Matthieu Courty, Marie-Liesse Doublet, Jean-Marie Tarascon and Moulay Tahar Sougrati
    An Oxysulfate Fe2O(SO4)2 Electrode for Sustainable Li-Based Batteries,
    J. Am. Chem. Soc. 2014, 136, 12658-12666
  • Jean-Sébastien Filhol and Marie-Liesse Doublet
    Conceptual Surface Electrochemistry and New Redox Descriptors,
    J. Phys. Chem. C 2014, 118, 19023-19031
  • Mariyappan Sathiya, Gwenaëlle Rousse, K. Ramesha, C P. Laisa, Hervé Vezin, Moulay Tahar Sougrati, Marie-Liesse Doublet, D. Foix, Danielle Gonbeau, W. Walker, A S. Prakash, M. Ben Hassine, Loïc Dupont and Jean-Marie Tarascon
    Reversible anionic redox chemistry in high-capacity layered-oxide electrodes,
    Nat. Mater. 2013, 12, 827-835
  • M. Sathiya, K. Ramesha, G. Rousse, D. Foix, D. Gonbeau, A.S. Prakash, M.L. Doublet, K. Hemalatha and J.M. Tarascon
    High Performance Li2Ru1–yMnyO3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding,
    Chem. Mater. 2013, 25, 1121-1131
  • R. Khatib, A.-L. Dalverny, M. Saubanère, M. Gaberscek and M.-L. Doublet
    Origin of the Voltage Hysteresis in the CoP Conversion Material for Li-Ion Batteries,
    J. Phys. Chem. C 2013, 117, 837-849
  • Claire Fournier, Khalil Rajoua, Marie-Liesse Doublet and Frédéric Favier
    Palladium-silver mesowires for the extended detection of H2.,
    ACS Appl. Mater. Interfaces 2013, 5, 310-318
  • Jean-Sébastien Filhol and Marie-Liesse Doublet
    An ab initio study of surface electrochemical disproportionation, The case of a water monolayer adsorbed on a Pd(1 1 1) surface,
    Catal. Today 2013, 202, 87-97
  • Mouna Ben Yahia, Frédéric Lemoigno, Gwenaëlle Rousse, Florent Boucher, Jean-Marie Tarascon and Marie-Liesse Doublet
    Origin of the 3.6V to 3.9V voltage increase in the LiFeSO4F cathodes for Li-Ion Batteries,
    Energy Environ. Sci. 2012, 5, 9584-9594
  • Ati Mohamed, Moulay Tahar Sougrati, Rousse G., Nadir Recham, Marie-Liesse Doublet, Jean-Claude Jumas and Jean-Marie Tarascon
    Single-step synthesis of FeSO4F1-yOHy (0, (0 ≤ y ≤ 1) positive electrodes for Li-based batteries,
    Chem. Mater. 2012, 24, 1472-1485
  • Prabeer Barpanda, Mohammed Ati, Brent C. Melot, G. Rousse, Jean-Noël Chotard, Marie-Liesse Doublet, Moulay Tahar Sougrati, S A. Corr, Jean-Claude Jumas and Jean-Marie Tarascon
    A 3.90V iron-based fluorosulphate material for lithium-ion batteries crystallizing in the triplite structure,
    Nat. Mater. 2011, 10, 772-779
  • Anne-Laure Dalverny, Jean-Sébastien Filhol and Marie-Liesse Doublet
    Interface Electrochemistry in Conversion Reactions for Li-Ion Batteries,
    J. Mater. Chem. 2011, 21, 10134-10142
  • Anne-Laure Daleverny, Jean-Sébastien Filhol, Frédéric Lemoigno and Marie-Liesse Doublet
    Interplay between Magnetic and Orbital Ordering in the Strongly Correlated Cobalt Oxide, A DFT + U Study,
    J. Phys. Chem. C 2010, 114, 21750-21756
  • Cécil Combelles, Mouna Ben Yahia, Laurent Pedesseau and Marie-Liesse Doublet
    FeII/FeIII mixed-valence state induced by Li-insertion into the metal-organic-framework Mil53(Fe), A DFT+U study,
    J. Power Sources 2011, 196, 3426-3432
  • Aneta Aniela Kowalska, Jean-Philippe Savy, Dominique De Caro, Isabelle Malfant, Christophe Faulmann, Lydie Valade, Marie-Liesse Doublet and Jacek Ulanski
    Crystal structure, band structure and electrical properties of κ-(BEDT-TTF)2SbF6 grown on a Si(001) electrode,
    Synth. Met. 2010, 160, 556-560
  • Cécil Combelles, Mouna Ben Yahia, Laurent Pedesseau and Marie-Liesse Doublet
    Design of Electrode Materials for Lithium-Ion Batteries, The Example of Metal-Organic Frameworks,
    J. Phys. Chem. C 2010, 114, 9518-9527
  • Mouna Ben Yahia, Frédéric Lemoigno, Thomas Beuvier, Jean-Sébastien Filhol, Mireille Richard-Plouet, Luc Brohan and Marie-Liesse Doublet
    Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations,
    J. Chem. Phys. 2009, 130, 204501
  • Emilie Beckaert, Jérôme Bernardi, Simeon Boyanov, Laure Monconduit, Marie-Liesse Doublet and Michel Ménétrier
    Direct correlation between the 31P MAS NMR response and the electronic structure of some Transition-Metal Phosphides,
    J. Phys. Chem. C 2008, 112, 20481-20490
  • Simeon Boyanov, Jérôme Bernardi, Emilie Beckaert, Michel Ménétrier, Marie-Liesse Doublet and Laure Monconduit
    P-redox mechanism at the origin of the high lithium storage in NiP2-based batteries,
    Chem. Mater. 2009, 21, 298-308
  • Cécil Combelles and Marie-Liesse Doublet
    Structural, magnetic and redox properties of a new cathode material for Li-ion batteries, the iron-based metal organic framework,
    Ionics 2008, 14, 279-283
  • Jérôme Bernardi, Frédéric Lemoigno and Marie-Liesse Doublet
    Redox mechanism in the NiP2 electrode for Li-ion batteries, A DFT study coupled with local chemical bond analyses,
    Ionics 2008, 14, 197-202
  • Jean-Sébastien Filhol, Cécil Combelles, Rachid Yazami and Marie-Liesse Doublet
    Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite,
    J. Phys. Chem. C 2008, 112, 3982-3988
  • L. Valade, I. Malfant, A Glaria, JF Lamere, B. Garreau de Bonneval, D. de Caro, S. Vincendeau, K. Jacob, M.-L. Doublet and A. Zwick
    (BETS)2[RuX5NO] (X = Cl, Br): an explanation of different conductive properties through structural and spectroscopic studies,
    Journal of Low Temperature Physics 2006, 142, 445-448
  • C. Faulmann, K. Jacob, S. Dorbes, S. Lampert, I. Malfant, M -L. Doublet, L. Valade and J. A. Real
    Electrical Conductivity and Spin Crossover: A New Achievement with a Metal Bis Dithiolene Complex,
    Inorg. Chem. 2007, 46, 8548-8559
  • V. Mauchamp, P. Moreau, L. Monconduit, M L. Doublet, F. Boucher and G. Ouvrard
    Determination of lithium insertion sites in LixTiP4 (x=2-11) by electron energy-loss spectroscopy,
    J. Phys. Chem. C 2007, 111, 3996-4002
  • G. Férey, F. Millange, M. Morcrette, C. Serre, M L. Doublet, J M. Grenèche and J M. Tarascon
    Reversible Electrochemical Li insertion into a Metal Organic Framework,
    Angew. Chem. Int. Ed. 2007, 46, 3259-3263
  • B. Mauvernay, M P. Bichat, F. Favier, L. Monconduit, M. Morcrette and M L. Doublet
    Progess in the Lithium Insertion Mechanism in Cu3P,
    Ionics 2005, 11, 36-42
  • M L. Doublet and M B. Lepetit
    Leading interactions in β-SrV6O15 compounds,
    Phys. Rev. B 2005, 71, 075119-1-075119-7
  • F. Gillot, L. Monconduit, M. Morcrette, M L. Doublet and J M. Tarascon
    On the reactivity of Li(8-y)MnyP4 towards lithium,
    Chem. Mater. 2005, 17, 3627-3635
  • F. Gillot, M-L. Doublet and L. Monconduit
    Electrochemical Behaviors of Binary and Ternary Manganese Phosphides,
    Chem. Mater. 2005, 17, 5817-5823
  • F. Gillot, S. Boyanov, L. Dupont, M L. Doublet, M. Morcrette, L. Monconduit and J M. Tarascon
    On the electrochemical reactivity and design of NiP2 negative electrodes for secondary Li-ion batteries,
    Chem. Mater. 2005, 17, 6327-6337
  • B. Mauvernay, M L. Doublet and L. Monconduit
    Redox Mechanism in the Binary Transition Metal Phosphide Cu3P,
    J. Phys. Chem. Solids 2006, 67, 1252-1257
  • S. Boyanov, J. Bernardi, F. Gillot, L. Dupont, M. Womes, J-M. Tarascon, L. Monconduit and M-L. Doublet
    FeP : Another Attractive Anode for Li-Ion Battery Enlisting a Two-Step Insertion / Conversion Process,
    Chem. Mater. 2006, 18, 3531-3538
  • Années Antérieures

    - M.-P. Bichat, F. Gillot, L. Monconduit, F. Favier, M. Morcrette, F. Lemoigno, M.-L. Doublet* "Redox Induced Structural Change in Anode Materials Based on (MPn4)x- Transition Metal Pnictides” Chem. Mater. 16 (2004) 1002-1013

    - F. Gillot, M.-P. Bichat, F. Favier, M. Morcrette, M.-L. Doublet, L. Monconduit* "The LixMPn4 Phases (M=Ti,V,Mn,Pn=P,As):New Negative Electrode Materials for Li-Ion Rechargeable Batteries" Electrochimica Acta 49 (2004) 2325-2332

    - I. Malfant, C. Faulmann, L. Kushch, M.-E. Sanchez, L. Pilia, B. Garreau de Bonneval, P. Cassoux, M.-L. Doublet "New salts derived from organic donor molecules with long-living excited states counter-ions" Synth. Metal 133-134 (2003) 377-380

    - L. Monconduit, F. Gillot, M.-L. Doublet*, F. Lemoigno "Lithium Insertion/Deinsertion Mechanisms in the Transition Metal Pnictides LixMPn4” Ionics 9 (2003) 56-63

    - M.-L. Doublet*, F. Lemoigno, F. Gillot and L. Monconduit "The LixVPn4 Ternary Phases (Pn = P, As) : Rigid Networks for Lithium Intercalation/Deintercalation" Chem. Mater. 14 (2002) 4126-4133

    - M.-B. Lepetit, M.-L. Doublet, P. Maurel "Similarities between the t-J and Hubbard models in weakly filled systems" Eur. Phys. J. B 28 (2002) 49-54

    - Malfant, T. Courcet, C. Faulmann, P. Cassoux, H. Gornitza, F. Granier, M.-L. Doublet, P. Guionneau, J.A.K. Howard, N. Kushch, A. Kobayashi "Structure and Properties of BETS Salts : k-(BETS)8 (Cu2Cl6)(CuCl4), o-(BETS)2 (CuCl2) and (BETS)2 (CuCl4)" C. R. Acad. Sci, 4 (2001) 149-160

    - M.-E. Sanchez, M.-L. Doublet, C. Faulmann, I. Malfant, P. Cassoux, E.B. Yagubskii "Anion Conformation and Physical Properties in BETS Salts with the Nitroprussiate Anion and its Related Ruthenium Halide (X=Cl,Br) Mononitrosyl Complexes O-(BETS)4 [Fe(CN)5NO], (BETS)2 [RuBr5NO] and (BETS)2[RuCl5NO]" Eur. J. Inorg. Chem. (2001) 2797-2804

    - C. Faulmann, M.-L. Doublet, F. Granier, B. Garreau de Bonneval, I. Malfant, J.-P. Legros, T. Togonidze, P. Cassoux "Synthesis, Electrical Behaviour, and Crystal and Electronic Band Structures of Two Different Phases of the (SmeEt2) [Pd(dmit)2]2 Salt. “ J. Mat. Chem. 11 (2001) 2205-2210

    - M.-L. Doublet, S. Remy, F. Lemoigno "Density Functional Theory Analysis of the Local Chemical Bonds in the Periodic Tantalum Dichalcogenides TaX2 (X=S, Se,Te)." J. Chem. Phys. 113 (2000) 5879-5890

    - M.-L. Doublet and M.-B. Lepetit "Correlation and Dimerization Effects on the Physical Behavior of the NR4 [Ni(dmit)2]2 Charge Transfer Salts : A Density Matrix Renormalization Group Study of the Quarter-Filling t-J Model" J. Chem. Phys. 110 (1999) 1767-1773

    - M.-L. Doublet, F. Granier and M.-B. Lepetit "Quantitative On-Site Repulion U for the Ni(dmit)2 Molecule" Synth. Metal 103 (1999) 2062-2064

    - F. Lemoigno, S. Remy and M.-L. Doublet "Why has 1T-TaTe2 not yet been synthesized : a DFT Contribution." Synth. Metal 103 (1999) 2679-2682

    - M.-L. Doublet, N. Gallego-Planas, P.H.T. Philipsen, R. Brec and S. Jobic "A New Theoretical Approach for Electrical Properties of TiX2 (X = S, Se, Te) Phases with Density Functional Calculations" J. Chem. Phys. 108 (1998) 649-658

    - C. Rovira, J. Tarrès, E. Ribera, J. Veciana, E. Canadell, E. Molins, M. Mas, V. Laukhin, M.-L. Doublet, D.O. Cowan, S. Yang "Metallic Conductivity in a Disordered Charge-transfer Salt derived from cis-BET-TTF Synt. Metal 86 (1997) 2145-2146

    - R. Rousseau, M.-L. Doublet, E. Canadell, R.P. Shibaeva, S.S. Khasanov, L.P. Rozenberg, N.D. Kushch and E.B. Yagubskii "Electronic Structures of the -(BEDT-TTF)2 [MHg(XCN)4] (M=Tl, K, NH4 , X=S, Se) and related phases. Synthesis and crystal structure of the new stable organic metal -(BEDT-TTF)2 TlHgSe(1-x)SxCN4(x=0.125)” J. Phys. I France 6 (1996) 1527-1553

    - M.-L. Doublet, G.-J. Kroes, E. J. Baerends, A. Rosa "H2O Photo dissociation Dynamics based on Potential Energy Surfaces from Density Functional Calculations." J. Chem. Phys. 103 (1995) 2538-2547

    - V.A. Merzhanov, D.A. Hits, E.B. Yagubskii, M.-L. Doublet, E. Canadell "Electronic Properties of Iso-structural Organic Conductors ET3 (HSO4)2 and [Ni(dddt)2]3 (HSO4)2 , Thermo-power and Tight-Binding Calculations" Synth. Metal 71 (1995) 1867-1868

    - M.-L. Doublet, I. Malfant, S. Hebrard, E. Canadell, D. Chasseau, J.-P. Legros, L. Brossard "Stabilized 1D Metal in TTF [Ni(dmit)2]2 through Very Weak Coupling between Phonons and Weakly Correlated Fermions” Acta Phys. Pol. A 87 (1995) 781-784

    - F. Goze, A. Audouard, L. Brossard, V.N. Laukhin, J.-P. Ulmet, S. Askenazy, M.-L. Doublet, E. Canadell, J.-P. Pouget, V.E. Zavodnik, R.P. Shibaeva, C.W. Mayer "Effect of the Cooling Rate on the Transverse Magneto resistance of (TSeT)2 Cl in its Charge Density Wave Ground State” Physica B 211 (1995) 286-289

    - M.-L. Doublet, E. Canadell, L. Brossard, B. Garreau, J.-P. Legros, P. Cassoux, J.-P. Pouget "Structural and Electronic Properties of the Molecular Conductors (EDT-TTF)x [Pd(dmit)2]y (x:y = 2,3 and 2,2)” J. Phys. Condens. Mater 7 (1995) 4673-4695

    - J. Tarrès, N. Santalo, M. Mas, E. Molins, J. Veciana, C. Rovira, S. Yang, H. Lee, D.O. Cowan, M.-L. Doublet, E. Canadell "A new family of molecular Metals Based on bis (ethylenethio) tetrathiafulvalene (BET-TTF) and octahedral counter-ions." Chem. Mater. 7 (1995) 1558-1567

    - F. Goze, A. Audouard, L. Brossard, V.N. Laukhin, J.-P. Ulmet, M.-L. Doublet, E. Canadell, J.-P. Pouget, V.E. Zavodnik, R.P. Shibaeva, B. Hilti, C.W. Mayer "Magnetoresistance in Pulsed Fields, Band Structure Calculations and Charge-Density Wave Instability in (TSeT)2 Cl” Synth. Met. 70 (1995) 1279-1280

    - M.-L. Doublet, E. Canadell, B. Garreau, J.-P. Legros, J.-P. Pouget, L. Brossard "Interplay between Structural, Magnetic Properties and Calculated Band Structure of (EDT-TTF)2 [M(dmit)2]2 where M = Ni, Pd." Synth. Met. 70 (1995) 1063-1064

    - M.-L. Doublet, E. Canadell, M.-H. Whangbo "Structure-Property Correlations in the Platinum Oxide and Palladium Sulfide Bronzes with Columnar Chains of Square Planar TX4 Units" J. Am. Chem. Soc. 116 (1994) 2115-2120

    - M.-L. Doublet, E. Canadell, J.-P. Pouget, R.P. Shibaeva "Comparison of the Electronic Structures of Iso-structural (BEDT-TTF)3 (HSO4)2 and [Ni(dddt)2]3 (HSO4)2 Molecular Metals” J. Phys. I France 4 (1994) 1439-1450

    - M.-L. Doublet, E. Canadell, R.P. Shibaeva "Concerning the First-Order Transition in the -phase (BEDT-TTF)4 PtCl6 C6H5CN." J. Phys. I France 4 (1994) 1479-1490

    - C. Bianchini, K.G. Caulton, C. Chardon, M.-L. Doublet, O. Eisenstein, S.A. Jackson, T.J. Johnson, A. Meli, M. Peruzzini, W.E. Streib, F. Vizza "The Mechanism of Acetylene Cyclotrimerization Catalyzed by the fac-IrP3+ Fragment : The Relationship between Fluxionality and Catalysis." Organometallics 13 (1994) 2010-2023

    - B. Pomarède, B. Garreau, I. Malfant, L. Valade, P. Cassoux, J.-P. Legros, A. Audouard, J.-P. Ulmet, M.-L. Doublet, E. Canadell "Synthesis, Crystal Structure, Electrical Properties, and Electronic Band Structures of (NHyMe4-y)x [M(dmit)2] Complexes (M = Ni, Pd, Pt, dmit2- = 2-Thioxo-1,3-dithiole-4,5-dithiolato.)." Inorg. Chem. 33 (1994) 3401-3414

    - L. Brossard, M. Ribault, M.-L. Doublet, E. Canadell, B. Garreau, J.-P. Legros "Inhibited Superconductivity Induced by Localization Effects in (EDT-TTF)2 [Pd(dmit)2]2" Synth. Met. 56 (1993) 2833-2838

    - J.D. Martin, M.-L. Doublet, E. Canadell "Comparison of the Electronic Structures of the (BEDT-TTF)4 [M(CN)4] (M=Ni, Pt) and (BEDT-TTF)4 [M(C2O4)2] (M=Cu, Pt). Structural Requirements for Hidden Fermi Surface Nesting” J. Phys. I France 3 (1993) 2451-2461

    - M.-L. Doublet, E. Canadell, J.-P. Pouget, E.B. Yagubskii, J. Ren, M.-H. Whangbo "Factors affecting the Metallic versus Semi-conducting Properties of Charge Transfer Salts containing [M(dddt)2]2 (M=Pd, Pt) Dimers." Solid State Commun. 88 (1993) 699-703

    Actes de Conférences avec Comité de Lecture

    - M.-L. Doublet*, F. Lemoigno, M.-P. Bichat, F. Favier*, L. Monconduit "Original Structural Behavior Induced by Electrochemical Redox Reactions in Li9TiP4 Anode." J. Electrochem. Soc. PV-2003-19 (2004)

    - M.-L. Doublet*, F. Lemoigno "Amorphization / Recrystallization Mechanism in the Ternary LixMPn4 Phases (M =Ti, V ; Pn=P, As) - A Theoretical DFT Study" J. Electrochem. Soc. PV-2003-20 (2003)

    - N. Bourgeon, H. Kabbour, S. Jouanneau, A Verbaere, M.-L. Doublet, J. Gaubicher, F. Boucher, G. Ouvrard, D. Guyomard "Structural, Local and Electrochemical Characterization of Li1+xV3O8 Materials" J. Electrochem. Soc. PV-2003-20 (2003)

    - F. Lemoigno, M.-L. Doublet, L. Chapon, D. Ravot, J.-C. Tedenac "Comparison between experimental XANES Spectra and Electronic Structure Calculations in the filled skutterudites CeyFe(4-x)NixSb12" Proceedings of the International Conference on Thermoelectrics (2003)

    Brevet

    - U.S.Pat. Appl. Publ. (2003) Inventeurs : L. Monconduit-Jégou, M.-L. Doublet, F. Gillot Lithium-material comprising an inter-metallic lithium/transition metal pnictides phases for lithium batteries Publication n° 2003-0113631 le 19/06/2003 Déposants : CNRS et Université Montpellier II

    Article de Vulgarisation

    - Les Batteries Li-Ion : Conception Théorique M.-L. Doublet Article de Revue des Techniques de L’Ingénieur (AF 6612) – Janvier 2009

    Ouvrage

    - Orbital Approach to the Electronic Structure of Solids Enric Canadell, Marie-Liesse Doublet and Christophe Iung Oxford University Press, Février 2012 ISBN - 978-0-19-953493-7 Haut de page


    Encadrement Doctorants

    • Remi Khatib - Allocation ministère internationale (2009 - 2012)
      • "Origin of voltage hysteresis in Li-Ion batteries"
    • Anne-Laure Dalverny - Allocation couplée ENS / Ministère (2008 - 2011)
      • "Étude Théorique des Effets de Surfaces et d’Interfaces sur la Réactivité Électrochimique de Matériaux d’Electrodes pour Batteries Li-Ion" - soutenue le 27 octobre 2011
    • Cécil Combelles - Allocation ministère (2005 - 2008)
      • "Modélisation ab-initio Appliquée à la Conception de Nouvelles Batteries Li-Ion" - soutenue le 9 juin 2009
    • Jérôme Bernardi - Bourse ADEME (2005 - 2008)
      • "Etude Théorique de Matériaux de Conversion pour le Stockage de l’Énergie" - soutenue le 12 décembre 2008
    • Fabien Granier - Allocation ministère (1997 – 2000)
      • "Etude Théorique du Rôle des Interactions Donneur-Accepteur sur la Structure Électronique et les Propriétés Physiques des Conducteurs Organiques de Basse Dimensionnalité" - soutenue le 22 décembre 2000
    • Stanislas Remy - Allocation BDI Région (1997 - 2000)
      • "Application de la Fonctionnelle de la Densité à l’étude des Solides Covalents Inorganiques : Apport de la Vision Locale de la Liaison Chimique sur les Propriétés Physiques des Matériaux"

    Haut de page

    Contrats

    • ANR HIPOLITE "Développement de nouvelles électrodes positives à haut potentiel pour batteries Li-ion éco-compatibles" Coordinateur : J.-M. Tarascon 1er Novembre 2012 (4 ans) - Partenaires ICMCB - ICG - IMPCM - LRCS
    • ANR ALIBABA "Analyse et Modélisation Multi-Échelles des Phénomènes de dégradation des Batteries Li-Ion" Coordinateur : M.-L. Doublet 1er Janvier 2012 (4 ans) - Partenaires LRCS - SPrAM - ICG
    • ANR CONDMOF
    • ANR COCTAIL
    • ANR OxTiMIB
    • ANR SIRE Haut de page