All Stories

  1. Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Christine Frayret

  2. Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Carlo Gatti, Dr Christine Frayret

  3. Modeling the design of batteries for medium- and large-scale energy storage

    Article • January 2015, Elsevier

    Dr Christine Frayret

  4. Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations

    Article • Advances in Science and Technology, October 2014, Trans Tech Publications

    Dr Carlo Gatti, Dr Christine Frayret

  5. ChemInform Abstract: Preparation and Characterization of a Stable FeSO4F-Based Framework for Alkali Ion Insertion Electrodes.

    Article • ChemInform, February 2013, Wiley

    Dr Christine Frayret

  6. Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Christine Frayret, Dr Carlo Gatti

  7. The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Dr Christine Frayret, Dr Carlo Gatti

  8. Preparation and Characterization of a Stable FeSO 4 F-Based Framework for Alkali Ion Insertion Electrodes

    Article • Chemistry of Materials, November 2012, American Chemical Society (ACS)

    Dr Christine Frayret

  9. High-Potential Reversible Li Deintercalation in a Substituted Tetrahydroxy-p-benzoquinone Dilithium Salt: An Experimental and Theoretical Study

    Article • Chemistry - A European Journal, June 2012, Wiley

    Dr Christine Frayret

  10. A Density Functional Study of Oxygen Mobility in Ceria-Based Materials

    Article • Defect and Diffusion Forum, April 2012, Trans Tech Publications

    Dr Christine Frayret

  11. Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Christine Frayret

  12. Identifying Doping Strategies To Optimize the Oxide Ion Conductivity in Ceria-Based Materials

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Dr Christine Frayret

  13. LiMSO4F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Christine Frayret

  14. ChemInform Abstract: Comparative Studies on the Phase Stability, Electronic Structure, and Topology of the Charge Density in the Li3XO4(X: P, As, V) Lithium Orthosalt Polymorphs

    Article • ChemInform, August 2009, Wiley

    Dr Christine Frayret

  15. Comparative Studies on the Phase Stability, Electronic Structure, and Topology of the Charge Density in the Li 3 XO 4 (X = P, As, V) Lithium Orthosalt Polymorphs

    Article • Chemistry of Materials, May 2009, American Chemical Society (ACS)

    Dr Christine Frayret, Professor Christian Masquelier

  16. Application of Density Functional Theory to the Modeling of the Mixed Ionic and Electronic Conductor La 2 NiO 4+ δ :  Lattice Relaxation, Oxygen Mobility, and Energetics of Frenkel Defects

    Article • Chemistry of Materials, December 2005, American Chemical Society (ACS)

    Dr Christine Frayret

  17. Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Dr Christine Frayret, Pr. Dr Samir F. MATAR

  18. Experimental study, via current–potential curves, of the anodic behavior of Alloy C-276 and T60 titanium in chlorinated and oxygenated aqueous media under sub- to supercritical conditions

    Article • The Journal of Supercritical Fluids, April 2003, Elsevier

    Dr Christine Frayret