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...
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...
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...
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...
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...
