Tzonka Mineva
  • Permanent/chercheur
  • Chimie Physique Théorique et Méthodologie
  • ICGM - UMR5253 - CC043 - Pôle Chimie Balard Recherche - 1919 route de Mende - 34293 Montpellier cedex 5
  • ☎ 04 48 79 20 27
  • 📧
  • orcid: 0000-0002-9156-2396

Research Director CNRS

I. About
II. Research topics
Multiscale modeling of organic-inorganic interfaces in catalysis
Multiscale modeling of organic-inorganic interfaces in catalysis

We combine DFT and classical molecular mechanics to understand microstructures <-> reactivity relations. The spectral properties that we compute and analyses together with the experimental measurements allow a more rigorous description of host-guest interactions and catalysts active sites. The evolution with time modifies the properties and reactivity. For this reason, we carry out dynamics simulations. Supervised machine learning methods to accelerate the computations are in the focus of our research. Most of the new developments, allowing to couple different scales, are in the deMon2k code.

III. Scientific production
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