Published: 15 February 2019

Wen-Chao Kang, DongLiu, Vladislav A.Blatov*, Guang-HuaCui Unique self-catenated 3D Cd(II)-MOF with a rare (3,3,9)-connected underlying network exhibiting high photocatalytic activities. Inorganic Chemistry Communications, 2019. doi: 10.1016/j.inoche.2019.02.017 Read more... 



Published: 20 January 2019

T. Nestler, F. Meutzner, A.A. Kabanov, M. Zschornak, T. Leisegang, and D.C. Meyer A combined theoretical approach for identifying battery materials: Al3+ mobility in oxides. Chemistry of Materials, 2019. doi: 10.1021/acs.chemmater.8b03631 Read more... 



Published: 22 December 2018

Olga A. Blatova, Andrey A. Golov, Vladislav A. Blatov Natural tilings and free space in zeolites: models, statistics, correlations, prediction. Zeitschrift für Kristallographie - Crystalline Materials, 2018. doi:10.1515/zkri-2018-2143 Read more... 



Published: 20 October 2018

20181217-03R.A.Eremin, N.A.Kabanova, Ye.A.Morkhova, A.A.Golov, V.A.Blatov High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches. Solid State Ionics, 2018, 326, 188-199. doi: 10.1016/j.ssi.2018.10.009 Read more... 



Published: 17 October 2018

Pavel V.Bushlanov, Vladislav A.Blatov, Artem R.Oganov Topology-based crystal structure generator. Computer Physics Communications, 2018. doi: 10.1016/j.cpc.2018.09.016 Read more... 



Publications


12 February 2019
Lecture “Predicting crystal growth via a unified kinetic 3-D partition model” 

On February 12, 2019 at 1 p.m. (Moscow time) Prof. Michael W. Anderson (The University of Manchester, UK) gave the lecture “Predicting crystal growth via a unified kinetic 3-D partition model” in the conference hall of SCTMS (12, Novo-Sadovaya St.).




6 February 2019
Report “Atomistic and quantum-chemical modeling of crystal structures and physical properties of mantle phases of variable composition” 

On February 6, 2018 at 1 p.m. Ekaterina I. Marchenko, a PhD student of Department of Crystallography and Crystal Chemistry at the Faculty of Geology of MSU (Moscow), gave the report "Atomistic and quantum-chemical modeling of crystal structures and physical properties of mantle phases of variable composition" in the conference hall of SCTMS (1, Ak. Pavlov St.).




1 February 2019
Lecture “Mechanical properties of solids: density functional theory calculations” 

On February 1, 2019 at 1 p.m. (Moscow time) within the public lecture course Artem Kabanov gave the lecture “Mechanical properties of solids: density functional theory calculations” in the conference hall of SCTMS (12, Novo-Sadovaya St.).




16 January 2019
Lecture “Properties and Applications of Zeolites” 

On January 16, 2019 at 1 p.m. (Moscow time) within the public lecture course Olga Blatova gave the lecture “Properties and Applications of Zeolites” in the conference hall of SCTMS (12, Novo-Sadovaya St.).




21 December 2018
Lecture “Machine Learning, Rule-Based Systems and Artificial Intelligence” 

On December 21, 2018 at 0:30 p.m. (Moscow time) within the public lecture course Aleksandr Shevchenko gave the lecture “Machine Learning, Rule-Based Systems and Artificial Intelligence” in the conference hall of SCTMS (12, Novo-Sadovaya St.).




Archive


20190219-01
19 February 2019
Prof. Davide Proserpio arrived in Samara 

The ten-day visit of Prof. Davide Proserpio (University of Milan, Italy) to Samara relates to two areas of scientific cooperation: first, it continues the work on the kinetic 3D partition model and its use in modeling crystal growth, second, the discussion of the project on the research and design of metal-organic frameworks.

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20190212-01
12 February 2019
Visit of Adam Hill and Prof. Michael Anderson to SCTMS 

From February 11 to 15, our colleagues from the University of Manchester (UK), Prof. Michael Anderson and PhD student Adam Hill are working at SCTMS. Our cooperation includes the development of a unified kinetic 3D partition model to predict the growth of crystals of substances of various nature.

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20190208-01
8 February 2019
Ekaterina Marchenko came to SCTMS 

Ekaterina I. Marchenko, a PhD student in the Department of Crystallography and Crystal Chemistry at the Faculty of Geology of MSU (Moscow, Russia) works at SCTMS on February 5-8, 2019.

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20181214-01
17 December 2018
Congratulations to Nadezhda Nekrasova on successful defence of a PhD thesis 

On December 13, 2018 Nadezhda Nekrasova, a research assistant of Samara Center for Theoretical Materials Science, successfully defended her Ph.D. thesis (dissertation advisor – Prof. Svetlana Kurbatova).

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12 December 2018
Aleksandr Shevchenko gave a guest lecture at NUMGRID 2018-Voronoi150 

A senior research scientist of Samara Center for Theoretical Materials Science, Aleksandr Shevchenko took part in the 9th International Conference “Numerical Geometry, Grid Generation and Scientific Computing” (NUMGRID 2018-Voronoi150) held on December 3-5, 2018 in Moscow.

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20181122-02
23 November 2018
Artem Samtsevich researching at SCTMS 

On November 19-24, 2018, Samara Center for Theoretical Materials Science is hosting a PhD student and a staff member of Computational Materials Discovery Design of Skolkovo Institute of Science and Technology (Skoltech) Artem Samtsevich. His mission to SCTMS is aimed at studying tungsten borides and discussing a prospective research paper.

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