26 September 2016
The phase transformation of MnO2 from β- to α-phase has been proven by doping Ce3+ ions. The capacitive performance indicated that the specific capacitance of Ce-doped MnO2 electrode materials increased 10-fold, while the charge transfer resistance of Ce-doped MnO2 decreased. The present results show that rare earth ions can be used as a promising dopant to modify the crystallization behavior and electrochemical performance of MnO2 electrode materials. 

21 September 2016
A machine-learning model to calculate density functional theory quality formation energies of elpasolite structures (AlNaK2F6 prototype) has been reported. Elpasolite crystals with a formula ABC2D6 that can be made up from main-group elements (up to bismuth) have been studied and the influence of a structure on stability has been analyzed.  

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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... 

Publications


8 September 2016
Reports on conference attended 

On September 8, 2016 at 3 p.m. Samara Center for Theoretical Materials Science researchers presented conference trip reports.


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».


Archive


20160923-01
26 September 2016
SCTMS delegation came back from the ECM-30 

Six researchers of Samara Center for Theoretical Materials Science took part in the 30th Meeting of the European Crystallographic Association (ECM-2016) that was held from August 28 to September 1, 2016 in Basel, Switzerland.

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20160921-01-1
23 September 2016
Two researchers of SCTMS took part in the European Conference on Python in Science 

Andrey Golov and Pavel Zolotarev participated in the European Conference on Python in Science that took place on 23-27 of August in Erlangen (Germany).

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20160916-01
19 September 2016
Nadezhda Nekrasova took part in the ISC 2016 

Nadezhda Nekrasova, SCTMS researcher, came back from the 31st International Symposium on Chromatography (ISC2016). The Symposium took place from August 28 until September 1, 2016 at the University College Cork (Cork, Ireland).

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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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