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.

Coordinator: Aksenov Dmitry

List of talks

Time	speaker	Title	room
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
31.3.2020 -	Prof. Alexey Kavokin	Polaritonics for quantum computation (Presentation)	TPOC3, 408
6.2.2020 17:00	Prof. Alexey Kavokin	Linear carbon chains: ultimate 1D crystals (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 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