Theoretical and computational chemistry

The scientific research of the Laboratory „Theoretical and computational chemistry“ is focused on implementation of advanced theoretical approaches for modeling and analysis of materials and processes, topic 4 of the research plan of Institute of General and Inorganic Chemistry.

• Quantum chemical studies of luminescent lanthanide complexes. Implementation of ab initio, density functional theory and semiempirical methods for calculations of 1) molecular characteristics and photophysical properties of optical systems; 2) processes of absorption and emission; 3) mechanisms of energy and charge transfer. Design of new optical materials and functionality optimization by molecular modeling of d- and f-metal complexes, organic chromophores and photoprotectors.
• UV-Vis, NMR and IR/Raman spectra of metal complexes in solid phase: modeling and interpretation.
• Catalytic and photo-catalytic processes on transition metal oxides and transition-metal-doped porous aluminosilicates, studied by ab initio The synthesis and conversion of carbon-neutral fuels, including fuel cells, are modelled in collaboration with the Institute of theoretical physics in Trieste, Italy.
• Theoretical studies of proton transfer processes: mechanism in ground and excited states; role of the solvent as medium and catalyst. Isotope effect.

The theoretical studies performed on the specific systems of practical interest are in close collaboration with research groups on synthesis and experimental spectroscopic studies.

1) 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.

2) I. Georgieva, A.J.A. Aquino, N. Trendafilova, H. Lischka,
“High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution”,
Photochemistry and Photobiology 93(6) (2017) 1356-1367.

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) E. L. Uzunova, N. Seriani, H. Mikosch,
“CO2 Conversion to Methanol on Cu(I) Oxide Nanolayers and Clusters: Electronic Structure Insight into the Reaction Mechanism”
Phys. Chem. Chem. Phys. 17 (2015) 11088.

5) E. L. Uzunova,
“Theoretical Study of Nitrogen Dioxide and Nitric Oxide Co-Adsorption and DeNOx Reaction on Cu-SAPO-34 and Cu-SSZ-13 in Presence of Brønsted Acid Sites”,
Molecular Catalysis, 447 (2018) 47-55.

6) V. Enchev, N. Markova,
“Tautomerism of inosine in water: Is it possible?”
Journal of Physical Chemistry B 123 (2019) 622-630

7) V. Enchev, A. Y. Mehandzhiyski,
„Computational insight on the chalcone formation mechanism by the Claisen–Schmidt reaction“,
International Journal of Quantum Chemistry 117 (11) (2017) article number e25365

8) J. Jung, S. T. Loеffler, J. Langmann, F. W. Heinemann, E. Bill, G. Bistoni, W. Scherer, M. Atanasov, K. Meyer, F. Neese
„Dispersion Forces Drive the Formation of Uranium−Alkane Adducts“,
J. Am. Chem. Soc. 142 (2020) 1864-2870.

• Institute of Soil Research, University of Natural Resources and Life Sciences, Vienna, Austria
• School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, China
• Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia
• Equipe de Physico-Chimie des Materiaux Inorganiques, Universite Ibn Tofail, Faculte des Sciences, Kenitra, Morocco
• Theoretical Physics Institutes, Trieste, Italy
• Department of Chemistry and Biochemistry, North Dakota, State University, Fargo, USA