22 August 2016
The article “Benchmarking Density Functional Theory Based Methods to Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals” has demonstrated how DFT modeling with considered corrections influence the results: geometry, oxidation degree, electronic structure, etc.  

19 August 2016
Basic electrochemical characteristics of several perovskites as cathode materials for Ca ion batteries are investigated using first principles calculations (applying VASP) at the Density Functional Theory level (DFT). 

17 August 2016
The article “Alloy design for aircraft engines” has been published. The article gives the review of modern materials for aircraft engines and emphasizes the importance of computer modeling for design of new alloys with advanced properties. 

All publications review



angewandte_chemie_international_edition 
Dr. Roald Hoffmann, Dr. Artyom A. Kabanov, Andrey A. Golov, and Prof. Davide M. Proserpio Homo Citans and Carbon Allotropes: For an Ethics of Citation. Angewandte Chemie International Edition, 2016, (20 July). doi: 10.1002/anie.201600655 Read more... 

crystal-growth-design_02 
Pavel N. Zolotarev, Massimo Moret, Silvia Rizzato, and Davide M. Proserpio Searching New Crystalline Substrates for OMBE: Topological and Energetic Aspects of Cleavable Organic Crystals. Crystal Growth & Design, 2016, (9 February). doi: 10.1021/acs.cgd.5b01695 Read more... 

dalton-transactions 
Ju-Meng Hu, Vladislav A. Blatov, Baoyi Yu, Kristof Van Hecke and Guang Hua Cui An Unprecedented Densely Self-Catenated Metal−Organic Framework Containing Inclined Catenated Honeycomb-like Units with the Highest Topological Density among 4-Coordinated Nets. Dalton Transactions, 2016, (7 January). doi: 10.1039/C5DT04679C Read more... 

Publications


24 August 2016
Course of lectures “An introduction to crystallography: Through the diverse world of crystalline matter towards solid electrolytes“ 

On 23 and 24 of August at 3 p.m. at the conference hall of Samara Center for Theoretical Materials Science Dr. Tilmann Leisegang and Falk Meutzner (Freiberg University of Mining and Technology) conducted the second part of their lecture course.


19 August 2016
Course of lectures “An introduction to crystallography: Through the diverse world of crystalline matter towards solid electrolytes“ 

On 18 and 19 of August Dr. Tilmann Leisegang and Falk Meutzner, researchers of the Institute of Experimental Physics of Freiberg University of Mining and Technology (TUBAF, Germany), gave the lectures at Samara Center for Theoretical Materials Science.


10 July 2016
International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II” 

On July 4-10, 2016 Samara Center for Theoretical Materials Science conducted the International Scientific School «Combined Topological and DFT Methods for Prediction of New Materials II».


2 July 2016
International workshop “Applications of topological methods in materials science” 

On July 1-2, 2016 Samara Center for Theoretical Materials Science held the preparatory workshop before the International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II”


Archive


20160822-05
25 August 2016
SACADA – the world’s first database of 3-periodic carbon allotropes 

In July 2016, Samara Center for Theoretical Materials Science researchers jointly with the Nobel laureate in Chemistry Prof. Roald Hoffmann (Cornell University, USA) published a scientific article in one of the most prestigious peer-reviewed chemistry journals – “Angewandte Chemie” (impact factor 11.7). In the article, the scientists presented the world’s first database of 3-periodic carbon allotropes - SACADA (Samara Carbon Allotrope Database).

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20160822-02
22 August 2016
German colleagues have delivered a course of lectures 

The researchers of the Institute of Experimental Physics of Freiberg University of Mining and Technology (TUBAF, Germany) Dr. Tilmann Leisegang and Falk Meutzner have delivered a course of lectures “An introduction to crystallography: Through the diverse world of crystalline matter towards solid electrolytes”.

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20160815-01
16 August 2016
German researchers have come to SCTMS 

Within cooperation with Freiberg University of Mining and Technology (TUBAF, Germany) the researchers of the Institute of Experimental Physics of TUBAF Dr. Tilmann Leisegang and Falk Meutzner have come to Samara Center for Theoretical Materials Science.

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20160718-02
18 July 2016
The International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II”: results 

Samara Center for Theoretical Materials Science successfully conducted the International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II”. During the first ten days of July SCTMS held two scientific and academic events: the International workshop “Applications of topological methods in materials science” (July 1-2) and the International scientific school (July 4-10).

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