MD

Marie-Liesse Doublet

96
Documents

Présentation


Publications

Publications

Image document

Correction to “AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents”

Tobias Binninger , Defne Saraç , Liam Marsh , Tanguy Picard , Marie-Liesse Doublet et al.
Journal of Chemical Theory and Computation, 2025, 21 (2), pp.1015-1015. ⟨10.1021/acs.jctc.5c00012⟩
Article dans une revue hal-04923219 v1

Clarifying the origin of molecular O2 in cathode oxides

Xu Gao , Biao Li , Kurt Kummer , Andrey Geondzhian , Dmitry Aksyonov et al.
Nature Materials, 2025, ⟨10.1038/s41563-025-02144-7⟩
Article dans une revue hal-04994524 v1
Image document

Improved modeling of battery electrolytes: betting on model fitting or quantum effects?

Defne Saraç , Diego Moreno Martinez , Marie-Liesse Doublet , Christophe Raynaud
Physical Chemistry Chemical Physics, 2025, 27 (37), pp.20084-20091. ⟨10.1039/D5CP01631B⟩
Article dans une revue hal-05281804 v1
Image document

Crystallographic Dimensionality Determines the Electrochemical Reaction Mechanism in Alkali Transition-Metal Chlorides

Michael Spencer , Tae Gyu Yun , Marguerite Flynn , Marie-Liesse Doublet , Alexis Grimaud
Journal of the American Chemical Society, 2024, 146 (46), pp.32059-32071. ⟨10.1021/jacs.4c13005⟩
Article dans une revue hal-04801098 v1
Image document

Elucidating Salt Conversion Mechanisms of Lithiated Transition Metal Oxide for Lithium-ion Batteries Recycling

Lydia Hamitouche , Clara Robert , Anne-Laure Rollet , Valérie Briois , Mohamed Selmane et al.
Chemistry of Materials, 2024, 36 (5), pp.2544-2553. ⟨10.1021/acs.chemmater.4c00024⟩
Article dans une revue hal-04526462 v1

Effect of the Nature of Both Cation and Anion Substitution on the Structural Symmetry of Li‐Rich 3 d ‐Metal Chalcogenide Electrodes

Jacques Louis , Clara Robert , Bernhard Leube , Anshuman Chaupatnaik , Neelam Sunariwal et al.
Advanced Energy Materials, 2023, 13 (45), pp.2302158. ⟨10.1002/aenm.202302158⟩
Article dans une revue hal-04458816 v1
Image document

Rationalizing the alkali ions distribution along the honeycomb layered (Li,Na)2SnO3 pseudo solid solution

Romain Berthelot , Carla Crobu , Eunice Mumba Mpanga , Bernard Fraisse , Marie-Liesse Doublet
Progress in Solid State Chemistry, 2023, 70, pp.100403. ⟨10.1016/j.progsolidstchem.2023.100403⟩
Article dans une revue hal-04118837 v1

AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents

Tobias Binninger , Defne Saraç , Liam Marsh , Tanguy Picard , Marie-Liesse Doublet et al.
Journal of Chemical Theory and Computation, 2023, 19 (3), pp.1023-1034. ⟨10.1021/acs.jctc.2c00926⟩
Article dans une revue hal-03991675 v1
Image document

The Ir-OOOO-Ir Transition State and the Mechanism of the Oxygen Evolution Reaction on IrO 2 (110)

Tobias Binninger , Marie-Liesse Doublet
Energy & Environmental Science, 2022, 15 (6), pp.2519-2528. ⟨10.1039/D2EE00158F⟩
Article dans une revue hal-03835182 v1
Image document

Access to Ru(IV)–Ru(V) and Ru(V)–Ru(VI) Redox in Layered Li 7 RuO 6 via Intercalation Reactions

Haifeng Li , Beata Taudul , Grant Alexander , John Freeland , Marie-Liesse Doublet et al.
Chemistry of Materials, 2022, 34 (8), pp.3724-3735. ⟨10.1021/acs.chemmater.2c00043⟩
Article dans une revue hal-03679997 v1
Image document

Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces

Arthur Hagopian , Marie-Liesse Doublet , Jean-Sébastien Filhol , Tobias Binninger
Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1883-1893. ⟨10.1021/acs.jctc.1c01237⟩
Article dans une revue hal-03603884 v1
Image document

Chemical Design of IrS 2 Polymorphs to Understand the Charge/Discharge Asymmetry in Anionic Redox Systems

Thomas Marchandier , Sathiya Mariyappan , Artem Abakumov , Stéphane Jobic , Bernard Humbert et al.
Chemistry of Materials, 2022, 34 (1), pp.325-336. ⟨10.1021/acs.chemmater.1c03656⟩
Article dans une revue hal-03843272 v1
Image document

Unlocking cell chemistry evolution with operando fibre optic infrared spectroscopy in commercial Na(Li)-ion batteries

C. Gervillié-Mouravieff , C. Boussard-Plédel , Jiaqiang Huang , C. Leau , L. Albero Blanquer et al.
Nature Energy, 2022, 7 (12), pp.1157-1169. ⟨10.1038/s41560-022-01141-3⟩
Article dans une revue hal-03850597 v1
Image document

Activation of anionic redox in d0 transition metal chalcogenides by anion doping

Bernhard T Leube , Clara Robert , Dominique Foix , Benjamin Porcheron , Rémi Dedryvère et al.
Nature Communications, 2021, 12 (1), pp.5485. ⟨10.1038/s41467-021-25760-8⟩
Article dans une revue hal-03354961 v1
Image document

Stacking versatility in alkali-mixed Honeycomb Layered NaKNi2TeO6

Romain Berthelot , Jon Serrano-Sevillano , Bernard Fraisse , François Fauth , François Weill et al.
Inorganic Chemistry, 2021, 60 (18), pp.14310-14317. ⟨10.1021/acs.inorgchem.1c01876⟩
Article dans une revue hal-03355352 v1
Image document

Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent

L. Nguyen , T. Picard , N. Sergent , Christophe Raynaud , J.-S. Filhol et al.
Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP02939H⟩
Article dans une revue hal-03354317 v1
Image document

Correlating ligand-to-metal charge transfer with voltage hysteresis in a Li-rich rock-salt compound exhibiting anionic redox

Biao Li , Moulay Tahar Sougrati , Gwenaëlle Rousse , Anatolii V Morozov , Rémi Dedryvère et al.
Nature Chemistry, 2021, 13, pp.1070-1080. ⟨10.1038/s41557-021-00775-2⟩
Article dans une revue hal-03355093 v1
Image document

Unlocking anionic redox activity in O3-type sodium 3d layered oxides via Li substitution

Qing Wang , Sathiya Mariyappan , Gwenaëlle Rousse , Anatolii Morozov , Benjamin Porcheron et al.
Nature Materials, 2021, 20, pp.353-361. ⟨10.1038/s41563-020-00870-8⟩
Article dans une revue hal-03126950 v1
Image document

Elucidation of Active Oxygen Sites upon Delithiation of Li 3 IrO 4

Haifeng Li , Arnaud Perez , Beata Taudul , Teak Boyko , John William Freeland et al.
ACS Energy Letters, 2020, pp.140-147. ⟨10.1021/acsenergylett.0c02040⟩
Article dans une revue hal-03064614 v1
Image document

Unveiling Pseudocapacitive Charge Storage Behavior in FeWO 4 Electrode Material by Operando X‐Ray Absorption Spectroscopy

Nicolas Goubard‐bretesché , Olivier Crosnier , Camille Douard , Antonella Iadecola , Richard Retoux et al.
Small, 2020, 13, pp.2002855. ⟨10.1002/smll.202002855⟩
Article dans une revue hal-02902341 v1
Image document

Thermodynamic origin of dendrite growth in metal anode batteries

Arthur Hagopian , Marie-Liesse Doublet , Jean-Sébastien Filhol
Energy & Environmental Science, 2020, 13, pp.5186. ⟨10.1039/D0EE02665D⟩
Article dans une revue hal-03064653 v2
Image document

Unexpected band gap increase in the Fe2VAl Heusler compound

Alexandre Berche , Martin Talla Noutack , Marie-Liesse Doublet , Philippe Jund
Materials Today Physics, 2020, 13, pp.100203. ⟨10.1016/j.mtphys.2020.100203⟩
Article dans une revue hal-02526837 v1
Image document

Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

Anja Kopač Lautar , Jan Bitenc , Tomaž Rejec , Robert Dominko , Jean-Sébastien Filhol et al.
Journal of the American Chemical Society, 2020, 142 (11), pp.5146-5153. ⟨10.1021/jacs.9b12474⟩
Article dans une revue hal-02516806 v1
Image document

New p-type Al-substituted SrSnO 3 perovskites for TCO applications?

Leila Ben Amor , Besma Belgacem , Jean-Sébastien Filhol , Marie-Liesse Doublet , Mouna Ben Yahia et al.
Chemical Communications, 2020, 56 (17), pp.2566-2569. ⟨10.1039/c9cc09212a⟩
Article dans une revue hal-02519420 v1
Image document

The Structural Stability of P2-Layered Na-Based Electrodes during Anionic Redox

Jean Vergnet , Matthieu Saubanère , Marie-Liesse Doublet , Jean‐marie Tarascon , Jean‐marie Tarascon
Joule, 2020, 4 (2), pp.420-434. ⟨10.1016/j.joule.2019.12.003⟩
Article dans une revue hal-02487790 v1
Image document

Charge Transfer Band Gap as an Indicator of Hysteresis in Li-Disordered Rock Salt Cathodes for Li-Ion Batteries

Quentin Jacquet , Antonella Iadecola , Matthieu Saubanère , Haifeng Li , Erik. Berg et al.
Journal of the American Chemical Society, 2019, 141 (29), pp.11452-11464. ⟨10.1021/jacs.8b11413⟩
Article dans une revue hal-02267408 v1
Image document

Zn 0.35 Co 0.65 O – A Stable and Highly Active Oxygen Evolution Catalyst Formed by Zinc Leaching and Tetrahedral Coordinated Cobalt in Wurtzite Structure

Sebastian Wahl , Sayed El‐refaei , Ana Guilherme Buzanich , Patrick Amsalem , Kug‐seung Lee et al.
Advanced Energy Materials, 2019, 9 (20), pp.1900328. ⟨10.1002/aenm.201900328⟩
Article dans une revue hal-02144444 v1
Image document

Unified picture of anionic redox in Li/Na-ion batteries

Mouna Ben Yahia , Jean Vergnet , Matthieu Saubanère , Marie-Liesse Doublet
Nature Materials, 2019, 18 (5), pp.496-502. ⟨10.1038/s41563-019-0318-3⟩
Article dans une revue hal-02128369 v1

Electrochemical Mg alloying properties along the Sb1-xBix solid solution

Romain Berthelot , Fabrizio Murgia , Danielle Laurencin , Ephrem Terefe Weldekidan , Lorenzo Stievano et al.
Electrochimica Acta, 2018, 259, pp.276-283. ⟨10.1016/j.electacta.2017.10.170⟩
Article dans une revue hal-01649169 v1

Reversible Sodium and Lithium Insertion in Iron Fluoride Perovskites

Andréa Martin , Marie-Liesse Doublet , Nicolas Pinna , Erhard Kemnitz
Advanced Functional Materials, 2018, pp.1802057-1-7. ⟨10.1002/adfm.201802057⟩
Article dans une revue hal-01814201 v1
Image document

Electrostatic interactions vs. second order Jahn-Teller distortion as the source of structural diversity in Li 3 MO 4 compounds (M = Ru, Nb, Sb and Ta)

Quentin Jacquet , Gwenaëlle Rousse , Antonella Iadecola , Matthieu Saubanère , Marie-Liesse Doublet et al.
Chemistry of Materials, 2018, 30 (2), pp.392-402. ⟨10.1021/acs.chemmater.7b04117⟩
Article dans une revue hal-03316570 v1
Image document

Atomic Structure of 2 nm Size Metallic Cobalt Prepared by Electrochemical Conversion: An in Situ Pair Distribution Function Study

Wei Li , Olaf Borkiewicz , Matthieu Saubanère , Marie-Liesse Doublet , Delphine Flahaut et al.
Journal of Physical Chemistry C, 2018, 122 (42), pp.23861-23866. ⟨10.1021/acs.jpcc.8b06573⟩
Article dans une revue hal-01900257 v1
Image document

The Electrochemical Sodiation of Sb Investigated by Operando X-ray Absorption and 121 Sb Mössbauer Spectroscopy: What Does One Really Learn?

Ali Darwiche , Marcus Fehse , Abdelfattah Mahmoud , Camille Fontaine , Bernard Fraisse et al.
Batteries, 2018, 4 (2), pp.25. ⟨10.3390/batteries4020025⟩
Article dans une revue hal-01803348 v1
Image document

Chemical Activity of the Peroxide/Oxide Redox Couple: Case Study of Ba 5 Ru 2 O 11 in Aqueous and Organic Solvents

Alexis Grimaud , Antonella Iadecola , Dmitry Batuk , Matthieu Saubanère , Artem Abakumov et al.
Chemistry of Materials, 2018, 30 (11), pp.3882-3893. ⟨10.1021/acs.chemmater.8b01372⟩
Article dans une revue hal-02388363 v1

Competition between Metal Dissolution and Gas Release in Li-Rich Li 3 Ru y Ir 1– y O 4 Model Compounds Showing Anionic Redox

Quentin Jacquet , Antonella Iadecola , Matthieu Saubanère , Louis Lemarquis , Erik J. Berg et al.
Chemistry of Materials, 2018, 30 (21), pp.7682-7690. ⟨10.1021/acs.chemmater.8b02955⟩
Article dans une revue hal-01947196 v1
Image document

A Chemical Approach to Raise Cell Voltage and Suppress Phase Transition in O3 Sodium Layered Oxide Electrodes

Mariyappan Sathiya , Quentin Jacquet , Marie-Liesse Doublet , Olesia Karakulina , Joke Hadermann et al.
Advanced Energy Materials, 2018, 8 (11), ⟨10.1002/aenm.201702599⟩
Article dans une revue hal-01692208 v1

The electrochemical activity of the nitrosyl ligand in copper nitroprusside: a new possible redox mechanism for lithium battery electrode materials?

Angelo Mullaliu , Moulay Tahar Sougrati , Nicolas Louvain , Giuliana Aquilanti , Marie-Liesse Doublet et al.
Electrochimica Acta, 2017, 257, pp.364 - 371. ⟨10.1016/j.electacta.2017.10.107⟩
Article dans une revue hal-01627946 v1

Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries

Ying Xie , Matthieu Saubanère , Marie-Liesse Doublet
Energy & Environmental Science, 2017, 10 (1), pp.266-274. ⟨10.1039/c6ee02328b⟩
Article dans une revue hal-01443838 v1
Image document

Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3IrO4

Arnaud J Perez , Quentin Jacquet , Dmitry Batuk , Antonella Iadecola , Matthieu Saubanère et al.
Nature Energy, 2017, 2 (12), pp.954-962. ⟨10.1038/s41560-017-0042-7⟩
Article dans une revue hal-03316568 v1
Image document

Evidence for anionic redox activity in a tridimensional-ordered Lirich positive electrode -Li2IrO3

Paul E Pearce , Arnaud J Perez , Gwenaelle Rousse , Matthieu Saubanère , Dmitry Batuk et al.
Nature Materials, 2017, 16 (5), pp.580-586. ⟨10.1038/nmat4864⟩
Article dans une revue hal-03317546 v1

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries

M. Saubanère , Eric Mccalla , Jean‐marie Tarascon , Marie-Liesse Doublet
Energy & Environmental Science, 2016, 9, pp.984. ⟨10.1039/c5ee03048j⟩
Article dans une revue hal-01297326 v1

A2VO(SO4)2 (A = Li, Na) as Electrodes for Li-Ion and Na-Ion Batteries

Meiling Sun , Gwenaelle Rousse , Matthieu Saubanère , Marie-Liesse Doublet , Daniel Alves Dalla Corte et al.
Chemistry of Materials, 2016, 28 (18), pp.6637-6643. ⟨10.1021/acs.chemmater.6b02759⟩
Article dans une revue hal-01471898 v1
Image document

Strong Oxygen Participation in the Redox Governing the Structural and Electrochemical Properties of Na-Rich Layered Oxide Na<sub>2</sub> IrO<sub>3</sub>

Arnaud J. Perez , Dmitry Batuk , Matthieu Saubanère , Gwenaelle Rousse , Dominique Foix et al.
Chemistry of Materials, 2016, 28 (22), pp.8278 - 8288. ⟨10.1021/acs.chemmater.6b03338⟩
Article dans une revue hal-01405732 v1
Image document

A Fully Ordered Triplite, LiCuSO 4 F

Meiling Sun , Gwenaelle Rousse , Daniel Alves Dalla Corte , Matthieu Saubanère , Marie-Liesse Doublet et al.
Chemistry of Materials, 2016, 28, pp.1607-1610. ⟨10.1021/acs.chemmater.5b04478⟩
Article dans une revue hal-01396266 v1

Influence of polymorphism on the electrochemical behavior of MxSb negative electrodes in Li/Na batteries

Matthieu Saubanère , Mouna Ben Yahia , Frédéric Lemoigno , Marie-Liesse Doublet
Journal of Power Sources, 2015, pp.1-6. ⟨10.1016/j.jpowsour.2015.01.093⟩
Article dans une revue istex hal-01109354 v1

Reversible Li-Intercalation through Oxygen Reactivity in Li-Rich Li-Fe-Te Oxide Materials

E. Mccalla , A. S. Prakash , E. Berg , Matthieu Saubanère , Artem Abakumov et al.
Journal of The Electrochemical Society, 2015, 162 (7), pp.A1341-51. ⟨10.1149/2.0991507jes⟩
Article dans une revue hal-01196301 v1
Image document

Origin of voltage decay in high-capacity layered oxide electrodes

M. Sathiya , Artem Abakumov , Dominique Foix , G. Rousse , G Vantendeloo et al.
Nature Materials, 2015, pp.1-9. ⟨10.1038/nmat4137⟩
Article dans une revue hal-01091051 v1
Image document

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries

Eric Mccalla , Artem Abakumov , Matthieu Saubanère , Dominique Foix , Erik J Berg et al.
Science, 2015, 305 (6267), pp.1516-1521. ⟨10.1126/science.aac8260⟩
Article dans une revue hal-01253767 v1

An Oxysulfate Fe2O(SO4)2 Electrode for Sustainable Li-Based Batteries

Meiling Sun , Gwenaëlle Rousse , Artem M. Abakumov , Gustaaf Van Tendeloo , Moulay Tahar Sougrati et al.
Journal of the American Chemical Society, 2014, 136 (36), pp.12658-12666. ⟨10.1021/ja505268y⟩
Article dans une revue hal-01075348 v1

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

Marcus Fehse , Mouna Ben Yahia , Laure Monconduit , Frédéric Lemoigno , Marie-Liesse Doublet et al.
Journal of Physical Chemistry C, 2014, 118 (47), pp.27210-27218. ⟨10.1021/jp507574e⟩
Article dans une revue hal-01087975 v1

Conceptual Surface Electrochemistry and New Redox Descriptors

Jean-Sébastien Filhol , Marie-Liesse Doublet
Journal of Physical Chemistry C, 2014, 118 (33), pp.19023-19031. ⟨10.1021/jp502296p⟩
Article dans une revue hal-01075350 v1
Image document

An intuitive and efficient method for cell voltage prediction of lithium and sodium-ion batteries

Matthieu Saubanère , Mouna Ben Yahia , Sébastien Lebègue , Marie-Liesse Doublet
Nature Communications, 2014, 5, pp.1-5. ⟨10.1038/ncomms6559⟩
Article dans une revue hal-01088512 v1

Palladium-silver mesowires for the extended detection of H2.

Claire Fournier , Khalil Rajoua , Marie-Liesse Doublet , Frédéric Favier
ACS Applied Materials & Interfaces, 2013, 5 (2), pp.310-318. ⟨10.1021/am302143m⟩
Article dans une revue hal-00798081 v1

Li4NiTeO6 as a positive electrode for Li-ion batteries†

Mariyappan Sathiya , K. Ramesha , G. Rousse , Dominique Foix , Danielle Gonbeau et al.
Chemical Communications, 2013, 49, pp.11376-11378. ⟨10.1039/c3cc46842a⟩
Article dans une revue hal-00905924 v1

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes

Mariyappan Sathiya , Gwenaëlle Rousse , K. Ramesha , C. P. Laisa , Hervé Vezin et al.
Nature Materials, 2013, 12, pp.827-835. ⟨10.1038/nmat3699⟩
Article dans une revue hal-00845846 v1

Origin of the Voltage Hysteresis in the CoP Conversion Material for Li-Ion Batteries

Rémi Khatib , Anne-Laure Dalverny , Matthieu Saubanère , Miran Gaberscek , Marie-Liesse Doublet
Journal of Physical Chemistry C, 2013, 117 (2), pp.837-849. ⟨10.1021/jp310366a⟩
Article dans une revue hal-00793930 v1

High Performance Li2Ru1−yMnyO3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding

M. Sathiya , K. Ramesha , G. Rousse , Dominique Foix , Danielle Gonbeau et al.
Chemistry of Materials, 2013, 25, pp.1121−1131. ⟨10.1021/cm400193m⟩
Article dans une revue hal-00840270 v1

Single-Step Synthesis of FeSO4F1−yOHy (0 ≤ y ≤ 1) Positive Electrodes for Li-Based Batteries

M. Ati , Moulay Tahar Sougrati , G. Rousse , N. Recham , Marie-Liesse Doublet et al.
Chemistry of Materials, 2012, 24 (8), pp.1472-1485. ⟨10.1021/cm300188a⟩
Article dans une revue hal-00694020 v1

Origin of the 3.6V to 3.9V voltage increase in the LiFeSO4F cathodes for Li-Ion Batteries

Mouna Ben Yahia , Frédéric Lemoigno , Gwenaëlle Rousse , Florent Boucher , Jean‐marie Tarascon et al.
Energy & Environmental Science, 2012, 5, pp.9584-9594. ⟨10.1039/C2EE22699E⟩
Article dans une revue hal-00734995 v1
Image document

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(1 1 1) surface

Jean-Sébastien Filhol , Marie-Liesse Doublet
Catalysis Today, 2012, 202, pp.87-89. ⟨10.1016/j.cattod.2012.04.023⟩
Article dans une revue hal-00763973 v1

FeII/FeIII mixed-valence state induced by Li-insertion into the metal-organic-framework Mil53(Fe): A DFT+U study

Cécil Combelles , Mouna Ben Yahia , Laurent Pedesseau , Marie-Liesse Doublet
Journal of Power Sources, 2011, 196 (7), pp.3426-3432. ⟨10.1016/j.jpowsour.2010.08.065⟩
Article dans une revue istex hal-00523804 v1

A 3.90V iron-based fluorosulphate material for lithium-ion batteries crystallizing in the triplite structure

Prabeer Barpanda , Mohammed Ati , Brent C. Melot , G. Rousse , Jean-Noël Chotard et al.
Nature Materials, 2011, pp.ASAP. ⟨10.1038/nmat3093⟩
Article dans une revue hal-00616298 v1

Interface Electrochemistry in Conversion Reactions for Li-Ion Batteries

Anne-Laure Dalverny , Jean-Sébastien Filhol , Marie-Liesse Doublet
Journal of Materials Chemistry, 2011, 21, pp.10134-10142. ⟨10.1039/C0JM04202A⟩
Article dans une revue hal-00564744 v1

Interplay between Magnetic and Orbital Ordering in the Strongly Correlated Cobalt Oxide: A DFT + U Study

Anne-Laure Daleverny , Jean-Sébastien Filhol , Frédéric Lemoigno , Marie-Liesse Doublet
Journal of Physical Chemistry C, 2010, 114, pp.21750-21756. ⟨10.1021/jp108599m⟩
Article dans une revue hal-00538418 v1

Design of Electrode Materials for Lithium-Ion Batteries: The Example of Metal-Organic Frameworks

Cécil Combelles , Mouna Ben Yahia , Laurent Pedesseau , Marie-Liesse Doublet
Journal of Physical Chemistry C, 2010, 114, pp.9518-9527. ⟨10.1021/jp1016455⟩
Article dans une revue hal-00523806 v1

Crystal structure, band structure and electrical properties of kappa-(BEDT-TTF)(2)SbF6 grown on a Si(001) electrode

Aneta Aniela Kowalska , Jean-Philippe Savy , Dominique de Caro , Isabelle Malfant , C. Faulmann et al.
Synthetic Metals, 2010, 160, pp.556-560. ⟨10.1016/j.synthmet.2009.12.002⟩
Article dans une revue istex hal-00491055 v1

P-redox mechanism at the origin of the high lithium storage in NiP2-based batteries

Simeon Boyanov , J. Bernardi , Emilie Bekaert , Michel Ménétrier , Marie-Liesse Doublet et al.
Chemistry of Materials, 2009, 21 (2), pp.298-308. ⟨10.1021/cm802393z⟩
Article dans une revue hal-00355776 v1

Direct correlation between the 31P MAS NMR response and the electronic structure of some Transition-Metal Phosphides

Emilie Beckaert , Jerome Bernardi , Simeon Boyanov , Laure Monconduit , Marie-Liesse Doublet et al.
Journal of Physical Chemistry C, 2008, 112 (51), pp.20481-20490. ⟨10.1021/jp808122q⟩
Article dans une revue istex hal-00340106 v1

Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite

Jean-Sébastien Filhol , C. Combelles , R. Yazami , Marie-Liesse Doublet
Journal of Physical Chemistry C, 2008, pp.3982-3988. ⟨10.1021/jp076597n⟩
Article dans une revue istex hal-00273372 v1

Redox mechanism in the NiP2 electrode for Li-ion batteries: A DFT study coupled with local chemical bond analyses

Jérôme Bernardi , Frédéric Lemoigno , Marie-Liesse Doublet
Ionics, 2008, 14 (3), pp.197-202. ⟨10.1007/s11581-007-0188-6⟩
Article dans une revue istex hal-00297359 v1

Structural, magnetic and redox properties of a new cathode material for Li-ion batteries: the iron-based metal organic framework

Cécil Combelles , Marie-Liesse Doublet
Ionics, 2008, 14 (4), pp.279-283. ⟨10.1007/s11581-007-0179-7⟩
Article dans une revue istex hal-00297363 v1

Electrical Conductivity and Spin Crossover: A New Achievement with a Metal Bis Dithiolene Complex

C. Faulmann , Kane Jacob , Stéphane Dorbes , Stéphane Lampert , Isabelle Malfant et al.
Inorganic Chemistry, 2007, 46 (21), pp.8548-8559. ⟨10.1021/ic062461c⟩
Article dans une revue istex hal-00178670 v1

Determination of Lithium Insertion Sites in LixTiP4 (x = 2-11) by Electron Energy-Loss Spectroscopy

V. Mauchamp , P. Moreau , L. Monconduit , Marie-Liesse Doublet , Florent Boucher et al.
Journal of Physical Chemistry C, 2007, 111 (10), pp.3996 -4002. ⟨10.1021/jp066983p⟩
Article dans une revue istex hal-00178681 v1

Mixed-Valence Li/Fe-Based Metal-Organic Frameworks with Both Reversible Redox and Sorption Properties

Gérard Férey , Franck Millange , Mathieu Morcrette , Christian Serre , Marie-Liesse Doublet et al.
Angewandte Chemie, 2007, 46 (18), pp.3259-3263. ⟨10.1002/anie.200605163⟩
Article dans une revue istex hal-00178678 v1

Redox Mechanism in the Binary Transition Metal Phosphide Cu3P

Bruno Mauvernay , Marie-Liesse Doublet , Laure Monconduit
Journal of Physics and Chemistry of Solids, 2006, 67, pp.1252-1257. ⟨10.1016/j.jpcs.2006.01.055⟩
Article dans une revue istex hal-00185440 v1

FeP : Another Attractive Anode for Li-Ion Battery Enlisting a Reversible Two-Step Insertion / Conversion Process

Simeon Boyanov , Jerome Bernardi , Frédéric Gillot , Loïc Dupont , Manfred Womes et al.
Chemistry of Materials, 2006, 18 (15), pp.3531-3538. ⟨10.1021/cm060433m⟩
Article dans une revue istex hal-00185451 v1
Image document

Electrochemical Reactivity and Design of NiP2 Negative Electrodes for Secondary Li-Ion Batteries

Frédéric Gillot , Simeon Boyanov , Loic Dupont , Marie-Liesse Doublet , Mathieu Morcrette et al.
Chemistry of Materials, 2005, 17 (25), pp.6327-6337. ⟨10.1021/cm051574b⟩
Article dans une revue hal-00383231 v1
Image document

Leading interactions in the $\beta$-$SrV_6O_{15}$ compound

Marie-Liesse Doublet , Marie-Bernadette Lepetit
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2005, 71, pp.075119
Article dans une revue hal-00004147 v1
Image document

On the Reactivity of Li8-yMnyP4 toward Lithium

Frédéric Gillot , Laure Monconduit , Mathieu Morcrette , Marie-Liesse Doublet , Loic Dupont et al.
Chemistry of Materials, 2005, 17, pp.3627-3635. ⟨10.1021/cm050362b⟩
Article dans une revue hal-00383215 v1
Image document

Concerning the first-order transition in the κ-phase (BEDT-TTF)4PtCl6 . C6H5CN

Marie-Liesse Doublet , Enric Canadell , Rimma Shibaeva
Journal de Physique I, 1994, 4 (10), pp.1479-1490. ⟨10.1051/jp1:1994202⟩
Article dans une revue istex jpa-00247007 v1
Image document

Comparison of the electronic structures of isostructural (BEDT-TTF)3(HSO4)2 and [ Ni(dddt)2] 3(HSO4)2 molecular metals

Marie-Liesse Doublet , Enric Canadell , Jean-Paul Pouget , Rimma Shibaeva
Journal de Physique I, 1994, 4 (10), pp.1439-1450. ⟨10.1051/jp1:1994198⟩
Article dans une revue istex jpa-00247003 v1
Image document

Comparison of the electronic structures of the BEDT-TTF4[ M(CN)4] (M = Ni, Pt) and BEDT-TTF4[ M(C2O4)2] (M = Pt, Cu) salts. Structural requirements for hidden Fermi surface nesting

James Martin , Marie-Liesse Doublet , Enric Canadell
Journal de Physique I, 1993, 3 (12), pp.2451-2461. ⟨10.1051/jp1:1993256⟩
Article dans une revue istex jpa-00246879 v1

Modelling-assisted design of calcium-based solid polymer electrolyte

Nicolas Sergent , Tanguy Gogny-Picard , Long Hoang Bao Nguyen , Jean-Sebastien Filhol , Marie-Liesse Doublet et al.
E-MRS (European Materials Research Society) Fall meeting 2020, Sep 2021, Online Edition, Poland
Communication dans un congrès hal-03519394 v1

Mécanisme de NiP2 comme matériau d'électrode négative pour batterie Li-ions, vu par la RMN

Laure Monconduit , Simeon Boyanov , E. Bekaert , J. Bernardi , Marie-Liesse Doublet et al.
GFECI 2008, Mar 2008, Fort-Mahon, France
Communication dans un congrès hal-00351328 v1

Etude par RMN du 31P de phosphures d'éléments de transition

M. Menetrier , E. Bekaert , J. Bernardi , Simeon Boyanov , Laure Monconduit et al.
GFECI 2008, Mar 2008, Fort-Mahon, France
Communication dans un congrès hal-00351331 v1

Mécanismes électrochimiques des phases NixPy vis à vis du lithium

Simeon Boyanov , Marie-Liesse Doublet , M. Morcrette , J.-M. Tarascon , Laure Monconduit
GFECI 2007, Mar 2007, Saint Diès les Voges, France
Communication dans un congrès hal-00351321 v1

7Li and 31P MAS NMR in lithiated transition metal phosphides

E. Bekaert , Simeon Boyanov , Laure Monconduit , Marie-Liesse Doublet , M. Ménétrier et al.
Euromar 2007, Jul 2007, France
Communication dans un congrès hal-00351182 v1

NiPx new negative electrodes for lithium ion batteries

Laure Monconduit , Simeon Boyanov , F. Gillot , L. Dupont , Mathieu Morcrette et al.
13th IMLB, International Meeting on lithium Batteries, Jun 2006, Biarritz, France
Communication dans un congrès hal-00384160 v1

Lithium insertion-extraction mechanism in manganese phosphide

Laure Monconduit , F. Gillot , Marie-Liesse Doublet
Lithium Battery Discussions, LiBD, May 2005, Arcachon, France
Communication dans un congrès hal-00384142 v1

EELS determination of lithium insertion sites in a possible new negative electrode for Li-ion battery

V. Mauchamp , P. Moreau , Laure Monconduit , Marie-Liesse Doublet , Florent Boucher et al.
Lithium Battery Discussions, LiBD, May 2005, Arcachon, France
Communication dans un congrès hal-00384145 v1

Electron energy loss spectroscopy of LixTiP4, a possible negative electrode for lithium-ion batteries

V. Mauchamp , P. Moreau , Laure Monconduit , Marie-Liesse Doublet , Florent Boucher et al.
European Microscopy Congress, Aug 2004, Anvers, Belgium
Communication dans un congrès hal-00384148 v1

Atomistic Modeling of Electrode Materials for Li-Ion Batteries: From Bulk to Interfaces

Matthieu Saubanère , Jean-Sébastien Filhol , Marie-Liesse Doublet
Springer London Heidelberg New York Dordrecht. Physcial Multiscale Modeling and Numerical Simulation if Electrochemical Devices for Energy Conversion and Storage: From Theory to to Practice, Springer-Verlag London 2016, 2016, 978-1-4471-5677-2. ⟨10.1007/978-1-4471-5677-2⟩
Chapitre d'ouvrage hal-02003356 v1