Skip to main content

Graduate Student Spotlight: Nikolay Tkachenko


Nikolay Tkachenko

I was born in Novosibirsk, Russia, and received my chemistry degree with honors at Novosibirsk University (NU). My passion for physical chemistry and especially quantum chemistry started to develop during my undergraduate studies, when I performed research on enantioselective homogeneous catalysis under the supervision of Professor Bryliakov Konstantin at the Boreskov Institute of Catalysis. It was an exciting time, and I loved to perform those experiments.

We conducted not only synthesis and catalytic experiments but also studied mechanisms of catalytic reactions using sophisticated techniques such as electron-paramagnetic resonance spectrometry and nuclear magnetic resonance spectrometry. Deciphering the mechanism of catalytic reactions using those techniques involves a deep understanding of physical chemistry theory. It was the first push for me to hard study physical chemistry and quantum mechanics.

Another reason that led me to quantum chemistry is that I was a curator for Quantum chemistry at NU. I taught third-year students for two years. At that time, I was impressed how quantum theory can predict real observed properties of molecules and materials. Since then, I decided that I wanted to be a theoretician and wanted to develop quantum chemistry.

In the last year of my undergraduate study, I found that Professor Alexander Boldyrev was looking for new graduate students, and I applied to enter his group. I was lucky; he accepted me. That was how I started to pursue a Ph.D. degree in Physical Chemistry at Utah State University under Professor Boldyrev’s supervision.

Currently, one of the main directions of my research is focused on the study of a chemical bonding pattern in novel clusters and materials. We are working with experimentalists who synthesized a fascinating structure with quite unusual geometries. Using quantum chemistry, we are trying to explain the chemical bonding of such species and find patterns of the reasons for their high stability. Here is one of our recent publications on that topic, Angew. Chem. Int. Ed., Accepted DOI: 10.1002/anie.202102578.

Along with that direction of the research, I am also interested in the theoretical design and prediction of novel 2D and 3D materials with unusual physical properties. We recently theoretically predicted a two-dimensional magnetic octahedral boron material that could potentially be used in spintronics devices (Phys. Chem. Chem. Phys., 2019, 21, 19764-19771).

Another direction I am working on is quantum chemistry calculations on quantum computers. The current general trend shows that quantum computers in a couple of years will be sophisticated enough so we can use them instead of (or in merge with) the classical supercomputers to calculate such chemical systems that cannot be tackled now. Recently our group has started a collaboration with Los Alamos National Laboratory on this topic, and I’m currently developing new algorithms for quantum chemistry calculations on a quantum computer (ArXiv, 2020, arXiv:2009.04996).

In my free time, I like going hiking, playing the piano and riding a bike. During the pandemic, I became interested in gardening, although it is quite difficult to do without a personal backyard. But, under the hot Utah sun, everything grows very quickly, even in pots on the windowsills.