Research
The Laboratory of Theoretical and Computational Chemistry develops and applies theoretical approaches to the modelling and analysis of materials and molecular systems.
Molecular modelling and photophysics.
Quantum chemical studies of absorption, emission, and energy and charge transfer. Modelling of d- and f-metal complexes, organic chromophores and photoprotective compounds using ab initio and DFT methods.
Quantum chemical studies of absorption, emission, and energy and charge transfer. Modelling of d- and f-metal complexes, organic chromophores and photoprotective compounds using ab initio and DFT methods.
Structure and spectroscopy.
Theoretical characterisation of the structure and spectroscopic properties of metal complexes in the solid state.
Theoretical characterisation of the structure and spectroscopic properties of metal complexes in the solid state.
Catalysis and photocatalysis.
Modelling of processes on transition metal oxides and porous aluminosilicates, including reactions for the synthesis of carbon-neutral fuels.
Modelling of processes on transition metal oxides and porous aluminosilicates, including reactions for the synthesis of carbon-neutral fuels.
Electronic structure and magnetism.
Quantum chemical analysis of ligand fields in transition metal, lanthanide and actinide complexes; prediction of magnetic and spectroscopic properties.
Quantum chemical analysis of ligand fields in transition metal, lanthanide and actinide complexes; prediction of magnetic and spectroscopic properties.
Reaction mechanisms.
Proton transfer reactions in the ground and excited states; solvent effects and isotope effects.
Proton transfer reactions in the ground and excited states; solvent effects and isotope effects.
Theoretical studies are carried out in collaboration with research groups specialising in synthesis and experimental spectroscopy.
International collaboration
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 Matériaux Inorganiques, Université Ibn Tofail, Faculté des Sciences, Kenitra, Morocco
Theoretical Physics Institutes, Trieste, Italy
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, USA
Team
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Research interests
Molecular modelling of optical systems; quantum chemical description of absorption, emission, and energy and charge transfer. Luminescent lanthanide complexes, periodic DFT calculations and cation–π interactions.
Education and professional experience MSc in Chemistry, Sofia University (1989); MSc in Chemistry Education, Sofia University (1994); PhD in Inorganic Chemistry, IGIC (2001); Associate Professor of Theoretical Chemistry (2009); Professor of Theoretical Chemistry (2021).
Office: Building 11, Room 224.
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Research interests
Quantum chemical studies of transition metal oxides and chalcogenides with catalytic and photocatalytic properties. Modelling of reaction mechanisms, stability and structure–property relationships; ab initio modelling of oxides, zeolites and aluminophosphates.
Education and professional experience PhD in Inorganic Chemistry (1993); Senior Assistant Professor (1996); Associate Professor of Inorganic Chemistry (2001), IGIC–BAS. Research training and collaboration with the International Centre for Theoretical Physics in Trieste, Italy.
Office: Building 11, Room 604.
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Research interests
Modelling of luminescent lanthanide complexes with organic chromophores. Theoretical description of energy and charge transfer in metal complexes and solid-state systems; design of functional materials containing p-, d- and f-metals.
Education and professional experience MSc in Computational Chemistry, Sofia University (2011); PhD in Theoretical Chemistry–Quantum Chemistry, Sofia University (2016). Joined IGIC in 2016; Assistant Professor since 2019. Research visits in Barcelona, NASA Ames and the Czech Academy of Sciences.
Office: Building 11, Room 305.
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Research interests
Quantum chemical modelling of reaction mechanisms, tautomerism and interactions of DNA and RNA monomer units. Chemoinformatics, biologically active compounds and molecular mechanisms of their action.
Education and professional experience BSc in Computational Chemistry, Sofia University (2016); MSc in Medicinal Chemistry, Sofia University (2018). Joined IGIC in 2019.
Office: Building 11, Room 305.
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Research interests
Coordination compounds and heterometallic d–f systems with optical properties. DFT and TDDFT modelling of electronic structure, excited states and luminescence mechanisms. Prebiotic chemistry and reaction pathways for the formation of nucleobases from formamide.
Education and professional experience BSc in Chemistry (2016) and MSc in Chemistry (2018), Saint Petersburg State University. Joined IGIC in 2019; Assistant Professor since 2022.
Office: Building 11, Room 229.
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Research interests
Ab initio and DFT modelling of metal complexes and inorganic materials. Simulation and interpretation of IR, Raman, electronic and NMR spectra; relationships between spectra, structure and properties.
Education and professional experience Graduated in Chemistry from Sofia University in 1972. PhD in Theoretical Chemistry (1984); Professor (2013), IGIC–BAS. Research visits to Vienna University of Technology and the University of Regensburg.
Office: Building 11, Room 224.
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Research interests
Prebiotic and evolutionary chemistry; reaction mechanisms and proton transfer. Environmental effects on reactions, photophysics and photochemistry of organic and coordination compounds, photoprotective systems and structure–biological activity relationships.
Education and professional experience Professional experience at the Institute of Organic Chemistry, BAS; Professor at IGIC since 2019. Teaching at the universities of Shumen, Plovdiv and Ruse. Further interests include the history of science and science policy.
Office: Building 11, Room 229.
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Research interests
Electronic structure of open-shell d- and f-metal complexes. Development and application of ab initio ligand field theory (AILFT) in ORCA; magnetic anisotropy, vibronic interactions and spectroscopic properties of transition metal, lanthanide and actinide complexes.
Education and professional experience MSc in Chemistry, Sofia University (1977); PhD in Chemistry, IGIC (1984); Associate Professor of Theoretical Chemistry at IGIC (1986–1996). Leadership of molecular magnetism research at Max Planck institutes in Germany.
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Selected Publications
V. Enchev, Ts. Zahariev, N. Stoyanova, I. Angelov, I. Georgieva
Journal of Computational Chemistry, 46 (2025), e70041.
B. Borrisov, M. Tsvetkov, Ts. Zahariev, D. Elenkova, B. Morgenstern, D. Dimov, R. Kukeva, N. Trendafilova, I. Georgieva
Inorganic Chemistry, 63(30) (2024), 13840–13864.
E. L. Uzunova, I. Georgieva
Adsorption and Catalytic Reduction of Nitrogen Oxides (NO, N₂O) on Disulfide Cluster Complexes of Cobalt and Iron—A Density Functional Study
Materials, 17(19) (2024), 4764.
Ts. Zahariev, P. Beykov, N. Trendafilova, E. Uzunova, I. Georgieva
Dyes and Pigments, 224 (2024), 112043.
E. L. Uzunova, I. Georgieva, Ts. Zahariev
Materials, 17(1) (2024), 56.
I. Georgieva, D. Tunega, A. J. A. Aquino, H. Lischka
International Journal of Quantum Chemistry, 123(24) (2023), e27100.
V. Enchev, A. Y. Mehandzhiyski
International Journal of Quantum Chemistry, 117(11) (2017), e25365.
J. Jung, S. T. Löffler, J. Langmann, F. W. Heinemann, E. Bill, G. Bistoni, W. Scherer, M. Atanasov, K. Meyer, F. Neese
Journal of the American Chemical Society, 142(4) (2020), 1864–1870.
Projects
Theoretical study of proton transfer mechanisms in guanine
Programme: National Programme “Young Scientists and Postdoctoral Researchers”, Ministry of Education and Science
Lead researcher: Nina Stoyanova-Nankova
Period: 2023
PhotoMetalMod — Molecular design of photoactive metal-containing systems with promising applications
Funding: Bulgarian National Science Fund, Ministry of Education and Science
Grant: КП-06-H59/06/2021
Principal investigator: Prof. Ivelina Georgieva, PhD
Partner: Faculty of Chemistry and Pharmacy, Sofia University “St. Kliment Ohridski”
Period: 2021–2024
A new perspective on the hydrothermal synthesis of amino acids
Funding: Bulgarian National Science Fund — 2021 call for young scientists and postdoctoral researchers
Grant: КП-06 М59/3
Principal investigator: Assist. Prof. Sofia Slavova, PhD
Period: 2021–2024
A theoretical approach to evaluating energy transfer in optically active Eu(III) complexes with aromatic phosphine oxides
Programme: National Programme “Young Scientists and Postdoctoral Researchers”, Ministry of Education and Science
Lead researcher at IGIC: Tsvetan Zahariev
Period: 2020
Theoretical study of tautomeric and conformational equilibria in cytisine, cytidine and deoxycytidine
Programme: National Programme “Young Scientists and Postdoctoral Researchers”, Ministry of Education and Science
Lead researcher at IGIC: Nina Stoyanova-Nankova
Period: 2020
Structure and stability of flavonoids in polar solvents
Programme: National Programme “Young Scientists and Postdoctoral Researchers”, Ministry of Education and Science
Lead researcher at IGIC: Sofia Slavova
Period: 2019
LANTMOD — Molecular modelling and experimental characterisation of lanthanide systems and chromophores with optical properties
Funding: Bulgarian National Science Fund, Ministry of Education and Science
Grant: ДН09/9
Principal investigator: Ivelina Georgieva, PhD
Partner: Faculty of Chemistry and Pharmacy, Sofia University “St. Kliment Ohridski”
Period: 2016–2020
Modelling the formation of prebiotic molecules on meteorite surfaces
Funding: Bulgarian National Science Fund, Ministry of Education and Science
Grant: ДН09/7
Principal investigator: Prof. Venelin Enchev, DSc
Partner: Institute of Electronics, BAS
Start year: 2018