Tzonka Mineva

Research Director CNRS

I. About
  • Research Director, DR1 CNRS (2022 – Present)
  • Research Director, DR2 CNRS CNRS (2017 – 2022)
  • Researcher, CR1 CNRS (2006 – 2017)
  • Senior Researcher, Institut of Catalysis, Bulgarian Academy of Sciences (2002 – 2006)
  • Researcher, Institut of Catalysis, Bulgarian Academy of Sciences (1993 – 2003)
  • DAAD Fellowship, Technische Universitaet, Dresden, Allemagne (2003)
  • Alexander von Humbodlt postdoctoral fellowship, Fritz-Haber Institute, MPG (2000 -2001)
  • Post-Doctoral Researcher, Department of Theoretical Chemistry, University of Calabria, Italie (1993 – 1994 )
  • PhD Student, Institut of Catalysis, Bulgarian Academy of Sciences (1990 – 1993)
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.

  • Methodological developments of computational tools
  • Applications to study stability and reactivity of materials

Current research activity :

  • Development and applications of theoretical chemistry tools (DFT, QM/MM, machine learning) to study the stability, reactivity and dynamics of (bio)organic/inorganic interfaces of nanomaterials in solid, liquid or gaseous environments.
  • Theoretical studies of spectroscopic properties (NMR, IR, XPS, Mössbauer) in relation to electronic and geometric structures beyond zero temperature for the characterization of new heterogeneous catalysts, including single atom catalysts.
  • Theoretical methods and their applications are conducted in fruitful collaborations with national and international research teams. The computational tools are mainly included in the deMon2k program. Most of the research projects were supported by the Bulgarian Science Foundation; the Alexander von Humboldt Foundation, the European Commission, the ANR.

Past research activity :

  • Methodological and computational developments within the framework of density functional theory (DFT) for the calculations of
    1. reactivity indices;
    2. solvent effects;
    3. multi-scale computational approaches.
III. Scientific production
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