Skoltech is an international graduate research-focused university that was founded by the group of world-renowned scientists in 2011. Skoltech's curriculum focuses on technology and innovation, offering Master's programs in 11 technological disciplines. Students receive rigorous theoretical and practical training, design their own research projects, participate in internships and gain entrepreneurial skills in English. The faculty is comprised of current researchers with international accreditation and achievements.

Computational Materials Science Seminar (CMS)


    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. We use Big Blue Button (BBB) software for online presentations.


Coordinator: Aksenov Dmitry 

Assistant: Anton Boev

List of talks

21.03.2024 11:00 Prof. Sergey Savrasov

Fermi Arcs Conductivity of Weyl and Dirac Semimetals

Online, BBB

15.02.2024 16:00 Prof. Mikhail Otrokov

The rise of intrinsic magnetic topological insulators

Online, BBB


14.12.2023 16:00 Dr. Denis Tikhonov

Three Christmas gifts for ab initio molecular dynamics

Online, BBB

15.06.2023 16:00 Prof. Alexey Kartsev

2D magnets: perspectives and insights

Offline, B4-3005 + Online

18.05.2023 16:00 Prof. Ezequiel Leiva

Modeling of Li-ion and post-Li-ion batteries: what can we learn at different scales?

Online, BBB

13.04.2023 16:00 Prof. Julia Baimova

Molecular dynamics simulation of carbon nanomaterials

OFFLINE, B4-3005

16.03.2023 16:00 Prof. Sergei Dudarev Engineering models for microscopically driven materials

Online, BBB

02.03.2023 18:00 Prof. Anna Krylov Spin-forbidden processes and molecular magnetism: Theory and applications (Presentation)

Online, BBB


15.12.2022 16:00 Dr. Sergei Starikov Atomistic simulation of diffusion phenomena in presence of crystal defects

Online, BBB

10.11.2022 16:00 Prof. Yanwei Wang Computational Materials Science and Engineering of Concrete: Computational rheology and pumping of concrete 

Online, BBB

15.09.2022 16:00 Prof. Alexander Chertovich UHMWPE polymerization and fiber formation: computer simulations (Presentation) E-R2-2027
25.5.2020 15:00 Prof. Caterina Cocchi Optical properties of van der Waals heterostructures from ab initio many-body theory Zoom
12.5.2020 15:00 Prof. Alexander Tkatchenko Machine Learning in Quantum Chemical Space Zoom
6.2.2020 17:00 Prof. Alexey Kavokin Polaritonics for quantum computation (Presentation) TPOC3, 408
6.2.2020 17:00 Dr. Stella Kutrovskaya Linear carbon chains: ultimate 1D crystals TPOC3, 408
30.1.2020 19:00 Prof. Carlo Gatti Do the peculiar physical properties of phase change materials entail unusual chemical bonding features? E-B2-3006
30.1.2020 18:20 Prof. Xavier Assfeld Electron Attachment on Biomolecules: Including Environment Effects with Hybrid Approaches E-B2-3006
30.1.2020 17:40 Dr. Dmitry Kvashnin Engineering of physical and chemical properties of low-dimensional nanomaterials E-B2-3006
16.1.2020 16:00 Dr. Vardan Kaladzhyan Quantised Fermi-arc-mediated transport in Weyl semimetal nanowires TPOC3, 408
16.12.2019 16:00 Prof. Alexander Mebel Formation of Carbonaceous Materials in Combustion on Earth and in Deep Space TPOC3 408
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
10.03.2019 15:00 Dr. Petr Grigorev Multiscale QM/MM Modeling of Materials Chemomechanics TPOC3
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