Analytical, Physical and Theoretical Chemistry

Scientific activities

Cluster leaders

Published on 1/12/22

  • Sandra Mounicou (sandra.mounicou @ univ-pau.fr)
  • Panos Karamanis (panagiotis.karamanis @ univ-pau.fr)

CONTACT

Published on 2/23/23 | Modified on 6/3/24

IPREM*

Technopôle Helioparc
2 avenue Pierre Angot
64053 Pau Cedex 9

*for other addresses,
go to the "Location" page

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 : Jean-Marc Sotiropoulos (ryszard.lobinski @ univ-pau.fr)
Assistant directors : Cécile Courrèges and Christine Lartigau-Dagron

Published on 2/23/23

ADMINISTRATIVE SUPERVISION

 

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CAPTAnalytical, Physical and Theoretical Chemistry

Published on 1/12/22 | Modified on 2/23/23

  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

 

 

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