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3rd Users' Conference of IT4Innovations

5–6 Nov 2019
IT4Innovations
Europe/Prague timezone

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Session

Users' Talks III - Chairman Tomas Kozubek - IT4Innovations

5 Nov 2019, 16:30
atrium (IT4Innovations)

atrium

IT4Innovations

Studentská 1B 708 33 Ostrava - Poruba

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  1. 2. Propene adsorption in alkali metal-exchanged FER zeolite
    Miroslav Rubes (IOCB, AS, CR)
    05/11/2019, 16:30
    Users' talks
    User's talk

    Adsorption of propene on Li-, Na- and K-FER zeolites was investigated using a combination of IR spectroscopy, calorimetric measurements of adsorption heats and DFT calculations employing DFT/CC scheme based on PBE density functional. On the basis of good agreement between experimental and theoretical results, following adsorption complexes of propene in investigated M-FER zeolites can be...

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  2. 53. IT4I Satellite SAR Interferometry Monitoring System
    Milan Lazecky (IT4Innovations)
    05/11/2019, 16:45
    Users' talks
    User's talk

    The partially autonomous satellite SAR interferometry (InSAR) system is being developed at IT4Innovations ADAS since 2016. It is based on open-source tools such as ISCE (NASA JPL), STAMPS (Stanford University), LiCSInfo (University of Leeds) or SALSIT (insar.cz). The processing package shared as IT4S1 offers a specific preprocessing of all Sentinel-1 data over the Czech Republic, stored at...

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  3. 13. Application of quantum-mechanical computational methods to computer-aided drug design
    Prof. Jan Řezáč (UOCHB)
    05/11/2019, 17:00
    Users' talks
    User's talk

    The development of new drugs and the study of their mechanisms of action can benefit from computational modelling. The need to use large model systems, combined with virtual screening of databases of compounds, severely limits the complexity of the computational methods applicable. The field is thus dominated by either statistical ("knowledge based") methods or molecular mechanics.

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  4. 42. Sparse Quantum Monte Carlo sampling for two-particle Green’s functions
    Dr Dominique Geffroy (Masaryk University, Brno)
    05/11/2019, 17:15
    Users' talks
    User's talk

    We present a dynamical mean-field study of dynamical susceptibility in the two-orbital Hubbard model across the exciton condensation transition. We observe the appearance of Goldstone modes consistent with the broken symmetries. Reducing continuously the symmetry of the Hamiltonian we open gaps in the Goldstone modes. Upon increasing the amplitude of the symmetry breaking terms the character...

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  5. 23. Periodic DFT study of siting of divalent cations in silicon-rich zeolites
    Dr Stepan Sklenak (J. Heyrovsky Institute of Physical Chemistry)
    05/11/2019, 17:30
    Users' talks
    User's talk

    Zeolites are crystalline microporous aluminosilicates widely used as molecular sieves and catalysts in industrial chemical processes. Silicon-rich zeolites (Si/Al > 8), such as ZSM-5, mordenite, ferrierite, and beta zeolite, represent catalytic materials with wide industrial applications due to their high stability and unique properties of cationic species in these matrices. The positively...

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  6. 4. Reaction Mechanism of Non-Heme Diiron Δ9-Desaturase: Why Does it Desaturate and Not Hydroxylate?
    Dr Lubomir Rulisek
    05/11/2019, 17:45
    Users' talks
    User's talk

    Mono- and binuclear non-heme iron sites in proteins serve as efficient catalysts of a broad set of oxidation reactions, including activation of unreactive C–H bonds of organic substrates for subsequent desaturation, hydroxylation, halogenation, peroxidation, etc. A prominent example of such class of enzymes is the soluble O2-dependent binuclear non-heme iron enzyme Δ9-desaturase (Δ9D), evolved...

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