Computational chemistry
Head of the research group
Related department
TalTech priority area
Overview
Research in the Computational Chemistry Research Group is focused on the study of reaction mechanisms and weak (host-guest) interactions utilizing modern electronic structure methods (ab initio, DFT). We have competence in modelling of both organic and organometallic reaction complexes as well as weakly bound systems. We use quantum-chemistry software such as Gaussian, Turbomole and Orca. Besides small in-house computational facilities we have access to the ETAIS research computing infrastructure,a part of which is located on TalTech campus. Research in recent years has been focused on the development of force field and machine learning based approaches for description of inorganic compounds. A highly accurate model utilizing moment tensor potentials was developed for modeling interactions between water molecules.Efforts towards a polynomial-based machine learning model for organic solvents is underway.In parallel we are studying the possibilities for describing conformations of metal hydroxides and intramolecular interactions. In a side project we are searching for stableforms of novel nonmetal hydrides with potential applications in the development of systems with high energy content. In collaboration with our Turkish colleagues (Ege University), we are investigating weak interactions between DNA molecules and drug-type substances in order to predict possible mutagenic side effects of the drugs.
Research group member
Doctoral students
Endised liikmed
Research classification (Frascati)
Keyword
- Prigorchenko, E. Kaabel, S., Narva, T., Baškir, A., Fomitšenko, M., Adamson, J., Järving, I., Rissanen, K., Tamm, T., Aav, R. Formation and trapping of the thermodynamically unfavoured inverted-hemicucurbit[6]uril // Chemical communications (2019) vol. 55, 63, p. 9307−9310 : ill.
https://doi.org/10.1039/C9CC04990H - Lomaka, A., Tamm, T. Linearization of moment tensor potentials for multicomponent systems with a preliminary assessment for short-range interaction energy in water dimer and trimer // The Journal of chemical physics (2020) vol. 152, 16, art. 164115, 8 p. : ill.
https://doi.org/10.1063/5.0007473 - Piir, G., Kahn, I., García-Sosa, A.T., Sild, S., Ahte, P., Maran, U. Best practices for QSAR model reporting: physical and chemical properties, ecotoxicity, environmental fate, human health, and toxicokinetics endpoints // Environmental Health Perspectives (2018) vol. 126, 12, art. 126001 ; 20 p.: ill.
https://doi.org/10.1289/EHP3264 - Osadchuk, I., Aav, R., Borovkov, V., Clot, E. Chirogenesis in Zinc porphyrins : theoretical evaluation of electronic transitions, controlling structural factors and axial ligation // ChemPhysChem (2021) vol. 22, 17, p. 1817−1833 : ill.
https://doi.org/10.1002/cphc.202100345 - Konrad, N., Horetski, M., Sihtmäe, M., Osadchuk, I., Senge, M. O., Borovkov, V., Aav, R., Kananovich, D. et al. Thiourea organocatalysts as emerging chiral pollutants : en route to porphyrin-based (chir)optical sensing // Chemosensors (2021) vol. 9, 10, art. 278.
https://doi.org/10.3390/chemosensors9100278 - Osadchuk, I., Luts, H-E., Zahharova, A., Tamm, T., Borovkov, V. Controlling chirogenic effects in porphyrin based supramolecular systems: theoretical analysis versus experimental observations // ChemPhysChem (2024) vol. 25, 11, art. e202400104.
https://doi.org/10.1002/cphc.202400104 - Myllys, N., Osadchuk, I., Lundell, J. Revisiting the vibrational spectrum of formic acid anhydride // Journal of molecular structure (2024) vol. 1304, art. 137643.
https://doi.org/10.1016/j.molstruc.2024.137643