Invited researcher
Davide M. Proserpio
As of 15.02.2021
26
Number of staff members
141
scientific publications
18
Objects of intellectual property
Name of the project: Methods of theoretical predicting of materials with given physical properties
Strategy for Scientific and Technological Development Priority Level: a
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
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.
Hosting organization
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Field of studies
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City
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Invited researcher
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Time span of the project
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International Research Laboratory «Non-valent Interaction in Materials Chemistry»
National Research Tomsk Polytechnic University |
Chemistry |
Tomsk |
Resnati Giuseppе
Italy |
2021-2023 |
Laboratory of Microwave Activation of Catalytic Processes
N.D.Zelinsky Institute of Organic Chemistry Russian Academu of Sciences |
Chemistry |
Moscow |
Salmi Tapio Olavi
Finland |
2021-2023 |
Spin Hyperpolarisation Laboratory
International Tomography Center Siberian Branch of Russian Academy of Sciences |
Chemistry |
Novosibirsk |
Bodenhausen Geoffrey
France |
2021-2023 |