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2nd Users' Conference of IT4Innovations

7 November 2018
IT4Innovations
Europe/Prague timezone

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Session

Users Talks I.: 6 contributions each 15 mins

7 Nov 2018, 10:30
atrium (IT4Innovations)

atrium

IT4Innovations

Studentská 1B 708 33 Ostrava - Poruba

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  1. 23. Efficient quantum-mechanical calculations for computer-aided drug design
    Dr Jan Řezáč (UOCHB AV ČR)
    07/11/2018, 10:30
    Users' talks
    User's talk
    We have improved the description of intermolecular interactions in semi-empirical quantum-mechanical (SQM) methods to the point where large molecular systems can be computed with accuracy allowing reliable predictions in the timescale of minutes.[1,2] This opened the way to applications of these methods to the calculations of biomolecules. In particular, we focus on the calculations of...
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  2. 26. lib4neuro - a library for artificial neural networks calculations in (not only) molecular physics
    Mr Martin Beseda (IT4Innovations, VSB-TUO), Mr Martin Mrovec (IT4Innovations, VSB-TUO)
    07/11/2018, 10:45
    Users' talks
    User's talk
    Machine Learning is a rapidly developing scientific discipline with applications in many other fields. We are interested in the applications of Artificial Neural Networks (ANNs) [1] in physical chemistry and, subsequently, in plasma medicine. Within the scope of the computational chemistry, there are several privileged applications, namely potential energy surfaces representations, solving of...
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  3. 28. Interface-induced toughening of nitride superlattices
    Dr Miroslav Černý (CEITEC, Brno University of Technology)
    07/11/2018, 11:00
    Users' talks
    User's talk
    The ever more demanding application conditions call for new systems with properties over-performing current materials. Multilayer architecture is one of perspective concept to reach these goals. For example, it has been shown that TiN/VN superlattices with bi-layer period in a range of several nanometers yield hardness values higher that either of the constituent materials [1]. This motivated...
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  4. 38. Snailwatch: Did you make it slow?
    Dr Stanislav Böhm (IT4Innovations)
    07/11/2018, 11:15
    Users' talks
    User's talk
    -
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  5. 16. TEMPERATURE DEPENDENCE OF CO ADSORPTION IN H-FER ZEOLITE
    Dr Miroslav Rubes (IOCB, AS, CR)
    07/11/2018, 11:30
    Users' talks
    User's talk
    The carbon monoxide is a very sensitive IR probe molecule, and thus is quite often used to characterize adsorption sites in various materials [1]. In zeolites, the calculated CO frequency shifts are in good agreement with experimental observations[2]. However, the CO energetics (e.g. isosteric heats) still presents a challenge for computational chemistry due to the dynamical nature of the...
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  6. 40. Alloy analogy model: Fully relativistic electrical transport with phonons, magnons, and chemical disorder
    Mr David Wagenknecht (Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University)
    07/11/2018, 11:45
    Users' talks
    User's talk
    We will present implementation and applicability of the alloy analogy model (AAM) within fully relativistic *ab initio* computational framework with the coherent potential approximation (CPA). Reliable treatment of temperature-induced disorder in solids is still a challenging task, especially because of numerical expenses or realisticity of approaches. Our tight-binding linear muffin-tin...
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