Objectives
Understanding and practicing modeling of solids and surfaces with an advanced and accessible DFT code (CRYSTAL). Learning how to run calculations and how to retrieve results to compare with experimental data.Programme
Practical sessions of modeling on issues brought by participants, supported with lectures on the principles and the key elements for an accurate modeling of materials.Keywords: DFT methods, solids, surfaces, vibrational spectroscopy, ONL, NMR, adsorption, catalysis, reactivity
Lecturers
Dr. Magali Benoit (CNRS, Toulouse, France)Dr. Céline Chizallet (IFPEN, Solaize, France)
Pr. Dr. Bartolomeo Civalleri (Univ. di Torino, Italy)
Pr. Dr. Michel Rerat (Univ. Pau, France)
Dr. Xavier Solans-Monfort (UAB, Barcelona, Spain)
Pr. Dr. Marek Sierka (Univ. Jena, Germany)
Participant profiles: experimentalists or theoreticians from other fields willing to discover modeling of materials by doing, with one of two motivations:
- developing a new computational expertise,
- enriching ongoing or future collaborations with computational chemists.
Organizing committee
ICGM, Montpellier, France)Dr. D. Berthomieu (CNRS), Pr. Dr. J.-S. Filhol (UM),
Dr. D. Laurencin (CNRS), Dr. H. Petitjean (CNRS)
