Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France


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Accueil > Pages personnelles > POUBELLE > El Khatib Muammar

Bio

I am interested in the theory of the electronic structure of atoms and molecules. In the framework of my PhD thesis, I am working in the metal-insulator transitions in low dimensional systems as well as other theoretical studies. I have also put online some posters and slides about the work I have done during my PhD here.

Part of my work has consisted in method development. We are proposing a new indicator called Position Spread tensor that can be used to characterize chemical bonds and at the same time monitor the wave functions (Ψ).

I have developed expertise in the use of methods based on the wave function such as : Multi-configurational self-consistent field (CASSCF), N-electron valence state perturbation theory (NEVPT), Multireference configuration interaction (MRCI), and Full configuration interaction.

My personal website : http://muammar.me/

List of publications

  • El Khatib M., Evangelisti S., Leininger T., Bendazzoli G.L., “A Theoretical Study of Closed Polyacene Structures”, Phys. Chem. Chem. Phys., 14, 15666-15676 (2012). DOI : 10.1039/C2CP42144E
  • Brea O., El Khatib M., Angeli C., Bendazzoli G.L., Evangelisti S., Leininger T., “Behavior of the Position-Spread Tensor in Diatomic Systems”, J. Chem. Theory Comput., 9, 5286-5295 (2013). DOI : 10.1021/ct400453b
  • El Khatib M., Leininger T., Bendazzoli G.L., Evangelisti S.., “Computing the Position-Spread tensor in the CAS-SCF formalism”, Chem. Phys. Lett., 591, 58-63 (2014). DOI : 10.1016/j.cplett.2013.10.080
  • Bendazzoli G.L., El Khatib M., Evangelisti S., Leininger T., “The Position Spread Tensor in Mixed- Valence Compounds : a Study on the H + 4 Model System”, J. Comput. Chem., 35, 802-808 (2014). DOI : 10.1002/jcc.23557
  • El Khatib M., Evangelisti S., Leininger T., Bendazzoli G.L., “Partly Saturated Polyacene Structures : a Theoretical Study”, J. Mol. Model. 20, 2284 (2014). DOI : 10.1007/s00894-014-2284-7
  • El Khatib M., Bendazzoli G.L., Evangelisti S., Helal W., Leininger T., Tenti L., Angeli C., “Beryllium- Dimer : a Bond based on non-Dynamical Correlation”, J. Phys. Chem. A 118, 6664 (2014). DOI : 10.1021/jp503145u
  • El Khatib M., Brea O., Fertitta E., Bendazzoli G.L. , Evangelisti S., Leininger T., Paulus B., “Spin delocalization in hydrogen chains described with the spin-partitioned Total-Position Spread tensor”, Theor. Chem. Acc., 134, 1 (2015). DOI : 10.1007/s00214-015-1625-7