Computational Materials Science Seminar (CMS)

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    The seminar covers both computational methodology and its applications to explain and predict materials. We encourage to present the computational studies for any kind of solid, soft, and liquid materials. If you would like to present your results at our seminar please contact Aksenov Dmitry. The seminar is held on Thursdays, 16:00 at Skoltech, Moscow.

 

List of talks

Time speaker Title room
16.1.2020 16:00 Dr. Vardan Kaladzhyan Quantised Fermi-arc-mediated transport in Weyl semimetal nanowires tbd
16.12.2019 16:00 Prof. Alexander Mebel Formation of Carbonaceous Materials in Combustion on Earth and in Deep Space tbd
15.11.2019 11:00 Dr. Geoffroy Hautier Searching For Materials With exceptional Optical, Electronic and Spin Properties Using Ab Initio high-throughput Computing E-B4-3005
0 0 Dr. Natalia Kireeva tbd tbd
10.03.2019 15:00 Dr. Petr Grigorev Multiscale QM/MM Modeling of Materials Chemomechanics TPOC3
408
 
11.09.2019 12:00 Prof. Arti Kashyap Understanding magnetism in Mn-based systems TPOC3 408
10.09.2019 16:00 Prof. Sergei Tretiak Multiple cloning and polaritons in excited state non-adiabatic molecular dynamics TPOC3 408
24.07.2019 16:00 Prof. Artur Izmaylov Quantum Chemistry on a Quantum Computer: Recent Developments and Current Challenges TPOC3 408
17.07.2019 16:00 Dr. Alex Mironenko Predictive Modeling of Chemical Reactions in Heterogeneous Catalysis: Toward Physics-Based Reactive Force Fields TPOC3 408
20.06.2019 16:00 Dr. Anton V. Sinitskiy Deep Learning Outperforms DFT in Predicting Electron Densities and Energies of Organic Molecules TPOC3 408
16.05.2019 16:00 Dr. Andrey Knizhnik Multiscale modeling in computational materials science for industry: case studies from Kintech Lab TPOC4 258
16.04.2019 16:00 Prof. Xavier Gonze Electronic Structure of Solids: Temperature Dependence and Zero-Point Motion Effect  (PDF presentation) TPOC3 408

28.02.2019 16:00

Dr. Valentin Ryzhov  Melting scenarios and unusual crystal structures in two-dimensional core-softened systems  (PDF presentation) TPOC3 402

14.02.2019 16:00

Dr. Pavel Sorokin

2D carbon nanostructuring. Several examples of new nanostructures formation with promising properties TPOC3 402

13.12.2018 16:00

Prof. Stanislav Yurchenko 

2D colloids in rotating electric fields: Tunable interactions and particle-resolved studies TPOC3 402

15.11.2018 16:00

Prof. Sergei Tretiak

Hybrid Perovskite: From Understanding Fundamental Physics to Optoelectronic Applications

TPOC3 402

08.11.2018 16:00

Prof. Alexander Nemukhin

Computational modeling of molecular processes in proteins (PDF presentation)

TPOC3 402

17.10.2018 16:00

Prof. Jörg  Neugebauer

Exploration of large ab initio data spaces to design structural materials with superior mechanical properties TPOC3 407
05.06.2018 11:50 Prof. Zhihua Yang Mechanism and Design of Deep-UV Nonlinear Optical Materials with Tetrahedral Structural Units  TPOC3 407
05.06.2018 11:00 Prof. Shilie Pan New Borate Nonlinear Optical Materials (PDF presentation) TPOC3 407
31.05.2018 13:00 Dr. Vijay Kumar First Principles Studies of Novel Inorganic Double Helices and Thin Layers of Perovskites TPOC3 403
25.04.2018 16:00

Dr. Anatoly   Belonoshko

State of iron in the Earth Core: paradigm change TPOC3 403
18.04.2018 16:00 Prof. Tomas  Frauenheim DFTB+ – An approximate DFT method: Applications to computational nanomaterials (PDF presentation) TPOC3 403
29.03.2018 16:00 Dr. Dmitry Aksyonov Understanding catalytic activity through DFT calculations of surface adsorption TPOC3 402

22.02.2018 16:00

Dr. Christian  Tantardini

Development of new methods into the framework of Bader’s Theory and their application (PDF presentation TPOC3 407 

12.02.2018 16:00

Prof. Richard Dronskowski  Chemical bonding, LOBSTER, and all that (PDF presentation) TPOC3 403

25.01.2018 16:00

Dr. Andrei  Tchougréeff (Resonating) Valence Bonds: Lost Tribe(s) of Solid-State Quantum Chemistry (PDF presentation) TPOC3 402

21.12.2017 16:00

Dr. Sergey Levchenko Ab initio Modelling of Surfaces at Realistic Conditions: Interplay of Adsorbate-Substrate and Adsorbate-Adsorbate Interactions (PDF presentation) TPOC3 402

 

Coordinator: Aksenov Dmitry