Analytical, Physical and Theoretical Chemistry

CAPTAnalytical, Physical and Theoretical Chemistry

Scientific skills

	Quantum Chemistry, Molecular Dynamics and Scientific Computing
	Chemical reactivity
	Characterization of short-lived chemical species
	Isotopy - Speciation
	Spectroscopy / coupled spectrometry
	Separative strategies - 2D / 3D chemical imaging
	Electrochemistry - Metrology

Research areas

Development of algorithms and computational strategies

• Contribution to the CRYSTAL Code:

• A program for the ab inition investigation of crystalline solids

• New algorithms to compute the anharmonic vibrational spectra

• IR identification of dominant molecular motifs : discerning intermolecular association phenomena

• Quantum chemical design of graphene-based systems for non-linear optical applications

• Surface reactivity of electrode materials

• Understanding of the electronic properties involved by first principles calculations

 Trace and ultratrace metal speciation analysis

• Need of a high sensitivity: attogram (10^-18) with molecular resolution

Micro – and ultratrace analysis with high precision isotopic resolution

• Challenge: How to measure precisely the isotope ratios using short transient signals?

• Developments: New instrumental couplings, New computational algorighms, Correction of the isotopic drift by synchronisation of detectors

Complex Matrices

• Development of original methodologies for characterization and molecular dynamics of complex systems: C2MC

Molecular architectures: mechanisms and properties

• Reactivity of molecular systems (molecular orbital energies in the valence region) by combined experimental (UV Photoelectron Spectroscopy) and theoretical approach (quantum calculations)

• Understanding and tuning properties of molecules for various applications, catalyst design

Members

Publications