Conformational analysis of organic molecules; quantum chemistry of molecules (DFT and ab initio methods) and applications; solid state DFT applications; materials modeling (polymers, molecular crystals); vibronic spectra simulations; photo-induced processes.

2019 г - 3rd place on Volkswagen Stieftung Foundation conference for the report «Measuring and modelling the impact of film morphology on charge transport processes in the prototypical polymer P3HT», project "Understanding the dependence of charge transport on morphology in organic semiconductor films" (on behalf of: F. Panzer, A. Köhler, Y. Burdakov, V. Nikitenko, O. Mazaleva, N. Tukachev, A. Zhugayevych, A. Vakhnin, A. Kadashchuk).

1. Tukachev N.V., Bataev V.A., Abramenkov A.V., Godunov I.A. Structure and conformational dynamics of a formamide molecule in the ground and lowest excited electronic states. Comp Theor Chem, 2016, 1080, 23-32
2. Tukachev N.V., Bataev V.A., Godunov I.A. Conformational analysis of N-methylformamide in ground S₀ and excited S₁ and T₁ electronic states. J Quant Spectrosc Ra, 2016, 177, 291-300
3. Tukachev N.V., Bataev V.A., Godunov I.A. Conformational analysis of acetamide in the ground and lowest excited electronic states. J Quant Spectrosc Ra, 2017, 192, 30–41
4. Tukachev N.V., Bataev V.A., Godunov I.A. On large amplitude motions of simplest amides in the ground and excited electronic states. Eur Phys J WOC, 2017, 132, 3048
5. Tukachev N.V., Bataev V.A., Godunov I.A. Conformational analysis of N-methylacetamide molecule in the ground and excited electronic states. Comp Theor Chem, 2017, 1113, 82-93
6. Tukachev N.V., Zhugayevych A., Maslennikov D.R., Sosorev A.Yu., Tretiak S. Ground state geometry of PPV oligomers. J Phys Chem Lett, 2019, 10, 12, 3232-3239