Ekaterina Bartashevich

University

South Ural State university

English proficiency

B2

Code and name of the group of scientific specialties for which the postgraduate student will be accepted

1.4 Chemical sciences

List of research projects of a potential 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 modeling 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 V. Bartashevich,

Dr. Sc ., Chemistry, South Ural State University, Russia

Title (field of study of the supervisor in one phrase)

Multiscale modeling of multicomponent materials

Supervisor 's  research  interests (more detailed description of scientific interests):

Research interests of Dr. Bartashevich 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 ( with stock ):

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

Supervisor 's specific requirements :

The section is filled in if there are requirements for a graduate student (mandatory background of the candidate / disciplines that he must have mastered / methods that he must own / be able to use some specific software, etc.)

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

Supervisor's main publications (indicate the total number of publications in journals indexed by the Web of Science or Scopus for the last 5 years, write up to 5 most significant publications with imprint ): 38

1. Bonding features in Apple's salt from the orbital-free quantum crystallographic perspective. E. Bartashevich, A. Stash, I. Yushina , M. Minyaev , O. Bol'shakov , O. Rakitin , V. Tsirelson. Acta Crystallographica Section B77, 2021, 478–487. DOI: 10.1107/S2052520621005928
2. The Common Trends for the Halogen, Chalcogen, and Pnictogen Bonds via Sorting Principles and Local Bonding Properties. Bartashevich EV, Matveychuk YV, Mukhitdinova SE, Sobalev SA, Khrenova MG, Tsirelson VG Theoretical Chemistry Accounts, 2020, 139, 26. DOI: 10.1007/s00214-019-2534-y
3. Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals. Bartashevich EV, Mukhitdinova SE, Yushina ID, Tcirelson VG Acta Crystallographica Section B. Structural science, crystal engineering and materials. 2019, B75, 117-126. DOI: 10.1107/S2052520618018280.
4. A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds/ Bartashevich EV, Tsirelson VG Journal of Computational Chemistry, 2018, 39 (10), 573-580. DOI: 10.1002/jcc.25112.
5. Bond orders and electron delocalization indices for SN, SC, SS bonds in 1,2,3-dithiazole systems. E. Bartashevich, S. Mukhitdinova , V. Tsirelson. Mendeleev Communications, 2021, 31(5), 680-683. DOI:10.1016/j.mencom.2021.09.029.