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C.I.N.E.S. NATIONAL COMPUTING CENTRE FOR HIGHER EDUCATION

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CT8: quantum chemistry and molecular modeling

The Thematic Committee CT8 : Chimie quantique et Modélisation moléculaire  covering the following areas :

  • Electronic properties of molecules
  • Structures. Reactivity
  • ab initio computing
  • semi-empiricals computing
  • Quantum dynamics (Car-Parinello)
  • quantum Monte-Carlo computing (Methods QMC)
  • Liquid state, Solvation
  • Molecular diffusion
  • Collisions (molecules-ions, electrons)
  • Quantum dynamics
  • Evolution waves.

 

 

CT8

Characterization of gold/Palladium nanoparticles by a combined DRIFT/DFT approach : H. Guesmi et al., J. Catal.  308 (2013) 272

 

 

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The C.I.N.E.S. (National Computer Center for Higher Education) is a national public institution, based in Montpellier (France) and placed under the supervision of the Ministry of Higher Education, Research and Innovation (MESRI). The C.I.N.E.S. has three national strategic missions: intensive digital computing, long-term archiving of electronic data, hosting of national computing platforms

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