CNRS UHP CRM2

János G. Ángyán

Electronic structure and molecular interactions in solids

Quantum and Crystallographic Modelling Group

  1. János G. Ángyán
  2. Sébastien Lebègue (Electronic structure of solids)
  3. Benoit Guillot (MOPRO)
  4. Christian Jelsch (MOPRO project leader)
  5. Virginie Pichon-Pesme (Experimental multipolar database)

Postgraduate fellows

  1. Iann Gerber (2005--2006) Range-separated DFT treatment of dispersion forces

Graduate students

  1. Iann Gerber (2003--2005) Range-separated DFT treatment of dispersion forces
  2. Yannick Jeanvoine (1996--1998) Ab initio molecular dynamics study of zeolite catalysts

Undergraduate (DEA) students

  1. Hakim Drider (2004) Theoretical calculation of the vibrational spectrum of gibbsite and bayerite
  2. Adel Mesbah (2004) Ab initio study of copper oxides
  3. Yassine Hamdaoui (2001) Local frame determination of atomic multipoles and polarizabilities
  4. Fabien Pascale (2000)DFT estimation of hydrocarbon adsorption energies in zeolites

External cooperations

  1. Andreas Savin, Université Pierre et Marie Curie
  2. Julien Toulouse, Université Pierre et Marie Curie
  3. Tomas Bucko, Universität Wien
  4. Jürgen Hafner, Universität Wien
  5. Martijn Marsman, Universität Wien
  6. Georg Kresse, Universität Wien
  7. Christophe Chipot, Université de Nancy
  8. Claudin Katan, Université de Rennes
  9. Christof Hättig, Universität Karlsruhe
  10. Heribert Reis, Hellenic Research Foundation
  11. Bernard Humbert, Université de Nancy
  12. Michel Francois, Université de Nancy