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Main Research Activities

Associate Prof. Christine Frayret runs several research activities within the general area of Materials Science. Her investigations are mainly centred on the discovery and understanding of improved or innovative inorganic or organic compounds. She currently takes parts in various projects, especially for Li-ion batteries and potential next generation energy storage devices involving novel eco-friendly electrodes. Her present main interest is to develop structure-property/activity relationships as well as models for the elucidation of mechanisms related to redox reactivity, ion transport and electron conduction, … By calling to numerical modelling using especially the methods provided by Quantum Mechanics and by scrutinizing the electronic structure of crystalline materials, molecules and clusters, her principal objective is to identify guidelines for the design of energy related materials.

Main research interest :
  • Electrode/electrolyte materials for battery/fuel cell set-ups – Materials for optics
  • Quantum chemical calculations devoted to the properties study of molecules and periodic solids
  • Electronic structure evaluation/interpretation of molecules, clusters and crystals
  • Quantum theory of atoms in molecules
  • Chemical bonding – Structure-property relationship

Academic Training

  • Associate Professor at the University of Picardy Jules Verne – Laboratory of Reactivity and Chemistry of Solids, UMR 7314, 2006-
  • Postdoctoral and teaching/research assistant position, Institute of Chemistry of the Condensed Matter of Bordeaux, UPR 9048, 2004-2006
  • PhD. in Chemical Sciences – Condensed matter physical chemistry, Institute of Chemistry of the Condensed Matter of Bordeaux, UPR 9048, 2001-2004
  • Master of Science (M. Sc.), University of Bordeaux 1, 2001

Professional skills

Inorganic and physical chemistry, Materials/molecules modelling, Density Functional Theory calculations

Running Projects

  • Project funded by the Picardy area (France), “MODELBAT” (Modelling of organic electrode materials for Li-ion battery), 2013-2016
  • ANR VOLTA (Developing a 2V all organic battery set-up), 2014-2017
  • ANR PRIDE (Photochromic Inorganic Fluorides), 2017-2022

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

Alejandro A. Franco, Alexis Rucci, Daniel Brandell, Christine Frayret, Miran Gaberscek, Piotr Jankowski, Patrik Johansson

Chemical Reviews, 2019

CaSn(OH)6 hydroxides, CaSnO3 oxides and CaSnF6 fluorides: Synthesis and structural filiation. Cationic environment impact on Pr3+ doped compounds luminescence

Manuel Gaudon, Guillaume Salek, Malang Kande, Ines Andron, Christine Frayret, Etienne Durand, Nicolas Penin, Mathieu Duttine, Alain Wattiaux, Véronique Jubera

Journal of Solid State Chemistry, 2018

Decreasing redox voltage of terephthalate-based electrode material for Li-ion battery using substituent effect

A.E. Lakraychi, F. Dolhem, F. Djedaïni-Pilard, A. Thiam, C. Frayret, M. Becuwe

Journal of Power Sources, 2017

Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of Naphtho-, Biphenyl- and Biphenylene-quinone isomers

Daniele Tomerini, Olivier Politano, Carlo Gatti, Christine Frayret

Physical Chemistry Chemical Physics, 2016

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