Dr Anton S. Nizovtsev

Domaine scientifique
octobre, 2023 - décembre, 2023
LE STUDIUM Guest Researcher


Nikolaev Institute of Inorganic Chemistry - RU

In residence at

Center for Molecular Biophysics (CBM) / CNRS, University of Orléans - FR

Host scientist

Dr Svetlana Eliseeva 


Anton S. Nizovtsev obtained his Ph.D. degree in physical chemistry from Nikolaev Institute of Inorganic Chemistry (NIIC) SB RAS, Novosibirsk, Russia in 2014 for the study of electronic rearrangements in chemical reactions involving metal compounds. After short research visits to Utah State University and University of Nottingham, he joined University of Nottingham as a postdoctoral research associate and currently works at NIIC SB RAS as a senior researcher. Owing to a fruitful collaboration with a number of theoretical and experimental groups worldwide Dr. Nizovtsev gained expertise in various fields of the first‑principles computational modeling related to molecular adsorption on the surfaces of 2D materials and inside the pores of metal-organic frameworks, bonding analysis in complex chemical compounds, spectroscopy, and reaction mechanisms. His current research interests include computational studies on molecular semiconductors in terms of their electronic structure and optical properties.


Computational study of f-element containing macrocyclic compounds

Despite the growing number of applications of lanthanides in various high-tech products and green technologies to health, many aspects of chemistry of f-elements are still underexplored that prevents the rational synthesis of novel materials containing f-metals and detailed interpretation of experimental data. As the search for a suitable material for industrial application is a long and complex process that still involves a considerable trial-and-error approach, the new strategies for materials design are required. In particular, first-principles calculations were shown to have the potential to greatly accelerate the design and optimization of new materials with desired properties for human welfare.
The aim of the project is to study a series of lanthanide(III)-based metallacrown compounds that have a high potential in biological imaging applications. The results of performed first-principles calculations will allow us to predict structural, energetic, and spectroscopic properties of metallacrowns under investigation and to understand how their photophysical characteristics can be tuned by varying the bridging ligands. This study will expand the fundamental understanding of f-element chemistry and will be useful for the development of lanthanide(III)-based metallacrowns with improved photophysical properties in the near-infrared range.