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Samara Centre for Theoretical Materials Science (SCTMS)

Contract number
Time span of the project
Head of the laboratory

As of 15.02.2021

Number of staff members
scientific publications
Objects of intellectual property
General information
Name of the project: Methods of theoretical predicting of materials with given physical properties

Strategy for Scientific and Technological Development Priority Level: a

Goals and objectives
Research directions:

  • Developing innovative methods to analyze experimental data in crystallography databases and predicting properties of new materials using new heuristic algorithm;
  • Integrating the expert system with solid bodies quantum mechanics software;
  • Developing programming interlaces for iteration between known quantum mechanics software and the expert system. The interfaces will solve two main problems: (a) search for all the known structures similar to the given one whose properties have been determined using quantum mechanics methods, and (b) high precision calculation of known structures that can have important properties according to recommendations provided by the expert system.

Project objective: Developing a theory, methods and software to predict materials with given physical properties

The practical value of the study
  • New geometrical-topological methods for the analysis of the crystal structure of coordination polymers, metal-organic frameworks and molecular crystals have been developed, the corresponding software and a prototype of an expert system have been created to predict the structure of these polymers and crystals.
  • A combined topological-quantum-mechanical method for predicting the cleavage of organic crystals has been developed, which makes it possible to use them as substrates for molecular beam epitaxy. The topological part of the method is implemented in the ToposPro software package.
  • Algorithms have been developed for the combined application of fast geometric-topological methods and exact methods of mathematical modeling (methods of density functional and molecular dynamics) to predict the structure and physical properties of new materials.
  • A hybrid topological-quantum-mechanical approach to the analysis of the structure and thermodynamic properties of intermetallic compounds has been developed, which consists in searching for possible topological configurations of the crystal structure of the intermetallic compound and subsequent assessment of their stability by quantum-mechanical methods.

Implemented achievements:

Practical application of software, electronic knowledge bases for research, classification and prediction of geometric, topological and physical properties of crystalline substances and materials of various nature. He created products, implemented in the ToposPro software package, are used to describe and predict new crystalline substances and materials in research laboratories in 65 countries of the world.

A computer express method for predicting ionic conductivity in crystalline bodies has been developed, the method is implemented in the ToposPro software package.

The method of searching for structural units for modeling crystal growth in the CrystalGrower software package, previously developed in collaboration with colleagues from the University of Manchester (UK), has been improved. Developed a joint software package CrystalGrower + ToposPro (https://crystalgrower.org/).

A local version of the ExMOF information and analytical system has been developed, included in the ToposPro software package, available on the website https://topospro.com.

A free online service for determining the topology of the crystal structure by CIF file has been developed (topcryst.com).

Electronic knowledge bases have been created: Database of Structural Building Units, Samara Carbon Allotropes Database, Topological Types of Crystal Structures, Topology Online Research Information System, Topological Types Collections, Topological Types of Ligands, Database of Metal-Organic and Organic Building Blocks, Coordination clusters.

Education and career development:

Young employees completed more than 40 internships at leading foreign and Russian universities and laboratories (University of Genoa (Italy), University of Aachen (Germany), Imperial College (UK), University of Milan (Italy), University of Rennes (France), University of Amsterdam (Holland), Yulikh Research Center (Germany), Southern Federal University, Institute of Organoelement Compounds named after A.N. Nesmeyanov RAS, Novosibirsk State University, Institute of Chemistry of the Komi Scientific Center of the Ural Branch of the Russian Academy of Sciences, Skoltech Energy Systems Center, etc.).

2 doctoral dissertations, 8 candidate dissertations.

Weekly webinars are held, where leading experts acquaint participants with special issues of the topological approach in materials science.

Open lectures are regularly organized with the world's leading experts in the field of chemistry and materials science. Young scientists from scientific laboratories in Russia and the world, engaged in developments in the field of materials science, make reports. Seminars and workshops are held, where specialists acquaint students with the peculiarities of work and search in databases, processes and calculation procedures in software packages developed in the laboratory.

2 conferences and 10 international scientific schools were held.

More than 50 employees of third-party organizations completed internships.

Professor V.A. Blatov is officially certified by the Northwestern Polytechnic University (NWPU, China) to guide postgraduate students of the university.

Organizational and structural changes:

The International Scientific Research Center for Experiential Materials Science has been created. The core of the research team of the new foundation was composed of employees of our laboratory (2017).


  • Lomonosov Moscow State University (Russia), A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, University of Sussex (Great Britain), University of Milan-Bicocca (Italy), Institute of General and Inorganic Chemistry named after N. S. Kurnakov RAS, Institute of Silicate Chemistry named after I. V. Grebenshchikov RAS, Federal Research Center "Crystallography and Photonics" (Russia), Institute of Metal Physics, Ural Branch of RAS: joint research, internships for young employees.

  • International Zeolite Association (Switzerland): joint research, the result of cooperation is the development of a database.

  • University of Milan (Italy): joint research, internships of employees, the result of cooperation is the topological systematics of coordination polymers and metal-organic frameworks.

  • Technical University "Freiberg Mining Academy" (Germany): joint research, training of employees, the result of cooperation - forecasting new solid ionic conductors.

  • University of Manchester (Great Britain): joint research, scientific schools, internships for employees, the result of cooperation is the development of a universal kinetic model of crystal growth.

  • Northwestern Polytechnic University (China): joint research, training of employees, the result of cooperation is the development of a grid topological model of structural transformations.

  • University of Genoa (Italy): joint research, internships of employees, the result of cooperation - forecasting and synthesis of new intermetallic compounds.

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Blatov V.A., Shevchenko A.P., Proserpio D.M.
Applied topological analysis of crystal structures with the program package ToposPro. Crystal Growth & Design 14(7): 3576–3586 (2014).
Carlucci L., Ciani G., Proserpio D. M., Mitina T.G., Blatov V.A.
Entangled. 2D Coordination Networks: A General Survey. Chemical Reviews 114(15): 7557–7580 (2014).
Anderson M., Gebbie J., Hill A., Farida N., Attfield M., Cubillas P., Blatov V.A., Proserpio D.M., Akporiaye D., Arstad B., Gale J.
Predicting crystal growth via a unified kinetic three-dimensional partition model. Nature 544: 456–459 (2017).
Shevchenko A.P., Kitaeva E.V., Blatov V.A.
Local Coordination Versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases. Crystal Growth & Design, 17(2): 774−785 (2017).
Akhmetshina T.G., Blatov V.A., Proserpio D.M., Shevchenko A.P.
Topology of Intermetallic Structures: from Statistics to Rational Design. Accounts of Chemical Research 51(1): 21–30 (2018).
Alexander P. Shevchenko, Eugeny V. Alexandrov, Andrey A. Golov, Olga A. Blatova, Alexandra S. Duyunova and Vladislav A. Blatov
Topology versus porosity: what can reticular chemistry tell us about free space in metal-organic frameworks? Chemical Communications, 2020, 56 (67), 9616-9619. doi: 10.1039/D0CC04004E IF 6.164.
Alexander P. Shevchenko, Roman A. Eremin and Vladislav A. Blatov
The CSD and knowledge databases: from answers to questions. CrystEngComm, 2020, 22 (43), 7298–7307. doi: 10.1039/D0CE00265H IF 3.382.
D. Semykina, I. Yakovlev, O. B. Lapina, A. A. Kabanov and N. V. Kosova
Crystal structure and migration paths of alkaline ions in NaVPO4F. Physical Chemistry Chemical Physics, 2020, 22 (28), 15876–15884. doi: 10.1039/D0CP02204G IF 3.567.
Vladislav A. Blatov, Changhao Yang, Dingyi Tang, Qingfeng Zeng, Andrey A. Golov & Artem A. Kabanov
High-throughput systematic topological generation of low-energy carbon allotropes. npj Computational Materials, 2021, 7, 15. doi:10.1038/s41524-021-00491-y IF 11.282.
Andrey V. Sokolov, Anna V. Vologzhanina, Ekaterina D. Barabanova, Sergey Yu. Stefanovich, Pavel V. Dorovatovskii, Ilya V. Taydakov, Eugeny V. Alexandrov
Coordination Properties of Hydroxyisophthalic Acids: Topological Correlations, Synthesis, Structural Analysis, and Properties of New Complexes. Chemistry - A European Journal, 2021 doi: 10.1002/chem.202100733 IF 4.857.
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