The research activities of the group are mainly based on chemometrics and/or computational chemistry methods. This implies the use of a large number of modeling tools : theoretical physics calculations, multivariate statistical analyses and Design of Experiments (DOE). Specific algorithms are built to answer targeted problems.
We also developed customized liquid or solid formulations (with controlled mean size and surface charges) for i) the development or the validation of analytical techniques and ii) the encapsulation of active agents.All these multidiciplinary activities encompass a wide range of applications within the fields of environment, cosmetics, pharmaceutics and materials…
In the Chemometrics area, we develop chemometrics strategies for all the ISA groups and some university laboratories allowing :
- the processing and analysis of chemical data measured by different kinds of analytical tools (coupled or not) gathering single or multiple data tables,
- the development/validation of new analytical techniques, formulations or processes by proposing suitable experimental strategies via DOE (optimization, robustness…)
In the theoretical chemistry area, we develop fundamental aspects of Density Functional Theory (DFT), such as the development and implementation of new exchange correlation Functional. We also design new quantum based indexes to better characterize chemical reactivity and selectivity (modeling of organic layers for photovoltaic, development of Quantitative Structure-Activity Relationships (QSAR), DNA structure degradation and metabonomic data analysis). We apply quantum methods to simulate chemical processes aiming to improve the performance of analytical techniques.
In the formulation area, we also are interested in the problem of solvent substitution in a regulatory context increasingly strict. A new methodology based on a solvent database and chemometrics tools was developed to identify potentially interesting solvents.
- QSAR developments for the prediction of solvent ecotoxicological properties
- Interpretation of the fragmentation of DNA bases in a mass spectrometer
- Formulation of nano/microparticles dedicated to the encapsulation of therapeutic or cosmetics active agents
- Contribution to cosmetotextile development (1 patent,WO 2012/107694)