Analytical, Physical and Theoretical Chemistry

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IPREM

Cluster leaders

  • Olivier Donard (olivier.donard @ univ-pau.fr)
  • Isabelle Baraille (isabelle.baraille @ univ-pau.fr)

Administrative contacts

Mailing adress:

IPREM

Technopôle Helioparc

2 avenue Pierre Angot

64053 Pau Cedex 9

 

Home:

Opening hours : 8h30-12h00 / 13h30-17h00

Phone: 00 33 (0)5 40 17 50 00

E-mail (contact-iprem @ univ-pau.fr)

 

Head of research unit:

Director : Ryszard Lobinski (ryszard.lobinski @ univ-pau.fr)

Assistant director : Billon Laurent (laurent.billon @ univ-pau.fr)

 

 

ADMINISTRATIVE SUPERVISION

 

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CAPTAnalytical, Physical and Theoretical Chemistry

  1. Scientific skills
  2. Research areas
      1. Development of algorithms and computational strategies
      2.  Trace and ultratrace metal speciation analysis
      3. Micro – and ultratrace analysis with high precision isotopic resolution
      4. Complex Matrices
      5. Molecular architectures: mechanisms and properties
  3. Members
  4. Publications

Scientific skills

  • Quantum Chemistry, Molecular Dynamics and Scientific Computing
  • Chemical reactivity in the gas phase and at the gas / solid or solid / solid interfaces
  • 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