Institut des Sciences Moléculaires de Marseille Université Paul cézanne Aix Marseille III


Modèle Poster CTOM

......................... CTOM Presentation ............... Présentation en français.

CTOM group, june 2014

CTOM organizes

the Valence Bond Meeting 2018
from june 24th 2018 to june 30th  in Marseille 


Proposal Ph'D 2016 N°2

Development of molecular pseudopotentials for the study of properties and chemical
reactions in condensed phase

Information here
Contact : Paola Nava

In our group (Chimie ThéOrique et Modèles (CTOM), we study the electronic structure of molecules, through eigenstates and observables related to it. Our tools are the concepts of quantum chemistry on the one hand and numerical calculations on the other hand. Our target is to understand real systems with models and to verify the validity of these models in comparison with experimental data. The group owns a computer cluster named "CitesObscures" (~ 50 cores) and has access to the cluster of the Chemistry Department named "Slater" (~ 130 cores).

Several closely related research fields are developed :

1. Quantum chemical calculations to describe systems in their electronic excited states and their dissociation.

2. Generation of eigenfunctions built on local orbitals, giving access to an "atomic" view of the electronic structure (Valence Bond approaches).

3. Study of systems through the electronic structure of a very limited number of electrons, developing new molecular pseudo-potentials.

4. Study of reactivity, particularly in metal catalysis and mass spectrometry related to polymerization reactions.

5. Development of our Java applet "HuLiS", which gives the weights of mesomeric structures of conjugated planar systems as well as a trust parameter indicating the reliability of a given mesomery scheme (at Hückel level).

6. CTOM organized the Valence Bond Meeting "VB workshop in Paris", 16-20 july 2012