Ekaterina Bartashevich

University

Federal State Autonomous Educational Institution of Higher Education “South Ural State University (National research university)”

English proficiency

B2

The program of study for which the graduate student will be accepted

Chemistry

The code of the direction of study for which the graduate student will be accepted

04.06.01

List of research projects of a potential research supervisor (participation / leadership)

1. Grant of the Ministry of Education and Science of the Russian Federation (FENU‐2020‐0019): Towards new hybrid materials: computational modeling of structure and properties from atomic level to nanoparticles.
2. RFBR №20-03-00240: The nature of the mechanical properties of molecular crystals with a specific orientation of halogen bonds: the crystal structure modelling and electron density calculations.

List of possible research topics

1. Compression modeling for molecular crystals with mechanochromic properties.
2. Halogens sorption on the surface of noble metal nanoparticles.

Research supervisor:

Ekaterina Bartashevich,

Doctor of Science (South Ural State University)

Headline:

Multiscale modeling of multicomponent materials

Supervisor’s research interests:

Research interests are in the fields of chemical bonding and non-covalent interactions in molecular crystals, quantitative relationships “structure – physical properties”, electronic descriptors based on electron density and electrostatic potential.

Research highlights:

Theoretical chemistry, chemical bonding, halogen bonding, iodine-derived materials.

Supervisor’s specific requirements:

• Be able to use at least one of specific software: VASP, WIEN2K, CRYSTAL, Quantum ESPRESSO, TURBOMOLE, MOLPRO, Gaussian

Supervisor’s main publications:

• The Common Trends for the Halogen, Chalcogen, and Pnictogen Bonds via Sorting Principles and Local Bonding Properties. Bartashevich E.V., Matveychuk Y.V., Mukhitdinova S.E., Sobalev S.A., Khrenova M.G., Tsirelson V.G. Theoretical Chemistry Accounts, 2020, 139, 26. DOI: 10.1007/s00214-019-2534-y
• Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals. Bartashevich E.V., Mukhitdinova S.E., Yushina I.D., Tcirelson V.G. Acta Crystallographica Section B. Structural science, crystal engineering and materials. 2019, B75, 117-126. DOI: 10.1107/S2052520618018280.
• Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2 Iodo-3-hydroxypyridine. Yushina I.D., Masunov A.E., Lopez D., Dyakov A.A., Bartashevich E.V. Crystal Growth & Design. 2018, 18, 9, 5069-5079. DOI: 10.1021/acs.cgd.8b00529.
• A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds/ Bartashevich E.V., Tsirelson V.G. Journal of Computational Chemistry, 2018, 39 (10), 573-580. DOI: 10.1002/jcc.25112.
• Testing the Tools for Revealing and Characterizing the Iodine-Iodine Halogen Bond in Crystals. Bartashevich E.V., Yushina I.D., Kropotina K.K., Mukhitdinova S.E., Tsirelson V.G. Acta Crystallographica Section B. Structural science, crystal engineering and materials. 2017, B73, 217-226. DOI: 10.1107/S2052520617002931.