Link to:

Scientific interests:

• Molecular modeling of optical systems using ab initio, post ab initio, density functional theory and
  semiempirical methods. Quantum-chemical calculations of molecular characteristics (geometry, electron density) and simulation of photophysical properties of d- and f-metal complexes and organic chromophores. Theoretical study of processes of absorption, intersystem crossing, relaxation, radiative and non-radiative processes and mechanism of
  charge and energy transfer in photoexcited state. Implementation of Judd-Ofelt approach for calculations of energy transfer rates and luminescencence quantum yield of lanthanide systems.
• Implementation of advanced theoretical approaches for structural and spectroscopic (UV-Vis, IR/Raman, NMR)
  characterization of metal-containing systems in solid phase and solution.
• Theoretical study of physical, chemical and non-covalent cation-p interactions in sytems: 1) organic herbicides with
  minerals in the soil 2) complexes of metal cations with polycyclic aromatic hydrocarbons (PAHs). Application of new DFT-functional generation with dispersion correction. Role of the solvent on the structure and stability of the complexes.

Selected papers:

1. S. Ahmad, I. Georgieva, M. Hanif, M. Monim-ul-Mehboob, S. Munir, A. Sohail, A.A. Isab,
   “Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas”,
   Journal of Molecular Modeling 25(4) 2019 art№ 90.
2. I. Georgieva, N. Trendafilova, T. Zahariev, N. Danchova, S. Gutzov,
   “Theoretical insight in highly luminescent properties of Eu(III) complex with phenanthroline”,
   Journal of Luminescence 202 (2018) 192-205.|
3. I. Georgieva, N. Trendafilova, N. Dodoff, D. Kovacheva,
   “DFT study of the molecular and crystal structure and vibrational analysis of cisplatin”,
   Spectrochimica Acta – Part A: Molecular and Biomolecular Spectroscopy, 176 (2017) 58-66.
4. I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn and H. Lischka,
   “Intramolecular Charge Transfer Excited State Processes in 4-(N,N-Dimethylamino) benzonitrile: The Role of Twisting and the π-π* State”,
   Journal of Physical Chemistry A, 119(24) (2015) 6232-6243.
5. I. Georgieva, Tz. Mihaylov,  N. Trendafilova,
   Lanthanide and transition metal complexes of bioactive coumarins: Molecular modeling and spectroscopic studies,
   Journal of Inorganic Chemistry, 2014, 135, 100-112.
6. I Georgieva,N. Trendafilova,A.J.A. Aquino, H. Lischka,
   Theoretical study of metal-ligand interaction in Sm(III), Eu(III) and Tb(III)) complexes of coumarin-3-carboxylic acid in the gas phase and solution.
   Inorganic Chemistry, 46, ACS, 2007, 10926-10936.