Name: 8th Users' Conference of IT4Innovations
Start: 2024-11-04T10:00:00+01:00
End: 2024-11-05T14:00:00+01:00
Location: IT4Innovations

8th Users' Conference of IT4Innovations

from Monday, November 4, 2024 (10:00 AM) to Tuesday, November 5, 2024 (2:00 PM)

Monday, November 4, 2024

10:00 AM

10:00 AM - 11:00 AM
Room: atrium

11:00 AM

11:00 AM - 11:30 AM
Room: atrium
11:30 AM
11:30 AM - 12:00 PM
Room: atrium
Contributions

11:30 AM Synergy of semiempirical quantum chemistry and machine learning - Jan Řezáč (UOCHB AV ČR)
12:00 PM
12:00 PM - 1:00 PM
Room: atrium
Contributions

12:00 PM Machine learning assisted phonon calculations of Al-Ge solid solution - Martin Zelený (Faculty of Mechanical Engineering, Brno University of Technology)

12:20 PM Introducing FireCore: Efficient Modeling Of (Small) Organic Molecules On Ionic Substrates - Paolo Nicolini (FZU - Institute of Physics of the Czech Academy of Sciences)

12:40 PM Bottom-up machine learning potentials for peptides - Erik Andris (IOCB Prague)
1:00 PM

1:00 PM - 2:00 PM
Room: atrium
2:00 PM
2:00 PM - 3:00 PM
Room: atrium
Contributions

2:00 PM Engineering Defect Clustering in Diamond-based Materials for Technological Applications via Quantum-mechanical Descriptors - Matúš Kaintz (Czech Technical University in Prague)

2:20 PM Efficient and accurate in silico polymorph ranking for molecular pharmaceuticals - Ctirad Cervinka

2:40 PM The Impact of Atomic Polarizability on the Thermodynamic and Structural Properties of Ionic Liquids - Martin Klajmon (University of Chemistry and Technology Prague)
3:00 PM Accessing EuroHPC Systems and Support from the High-Level Support Team (HLST)
Accessing EuroHPC Systems and Support from the High-Level Support Team (HLST)
3:00 PM - 3:20 PM
Room: atrium
Contributions

3:00 PM Access to the EuroHPC JU infrastructure - Tomas Karasek (IT4Innovations, VSB-Technical University of Ostrava)

3:10 PM Empowering Research through the High-Level Support Team (HLST) - João Barbosa (IT4Innovations)
3:20 PM

3:20 PM - 4:20 PM
Room: atrium

4:20 PM

4:20 PM - 4:50 PM
Room: atrium
4:50 PM
4:50 PM - 5:20 PM
Room: atrium
Contributions

4:50 PM StreaMD: high-throughput automated molecular dynamics simulations tool - Aleksandra Ivanova
5:20 PM
5:20 PM - 6:20 PM
Room: atrium
Contributions

5:20 PM Structure and Tribological Properties of Mo-S-C Films via Reactive Molecular Dynamics - Ilia Ponomarev (Czech Technical University in Prague)

5:40 PM Multiscale modeling of magnetoelasticity - Dominik Legut (IT4I)

6:00 PM Combined theoretical and experimental study of Fe-Sn intermetallic phases - Martin Friák (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)
6:20 PM

6:20 PM - 9:00 PM
Room: atrium
Tuesday, November 5, 2024
9:00 AM
9:00 AM - 9:30 AM
Room: atrium
Contributions

9:00 AM Utilization of AI in Shape Optimization - Michal Kravčenko (IT4Innovations, VSB - Technical University of Ostrava)
9:30 AM
9:30 AM - 10:50 AM
Room: atrium
Contributions

9:30 AM Collimated γ-flash radiation via laser-target interaction - Martin Matys (Extreme Light Infrastructure ERIC / ELI Beamlines Facility)

9:50 AM State-Averaged Orbital-Optimized VQE: Enhancing Quantum Simulations for Ground and Excited States - Silvie Illésová (IT4Innovations)

10:10 AM “But it works on my machine”- escaping dependency hell through containerization for faster deployment in high-throughput docking benchmarks - Dominik Suwala (Faculty of Pharmacy in Hradec Kralove, Charles University)

10:30 AM Cratering of Tungsten Walls Under High-Velocity Dust Impacts - Prashant Dwivedi (Czech Technical University)
10:50 AM

10:50 AM - 11:20 AM
Room: atrium
11:20 AM
11:20 AM - 12:20 PM
Room: atrium
Contributions

11:20 AM Quasivalent Carbon: a new face-centred cubic carbon allotrope - Antonio Cammarata (Czech Technical University in Prague)

11:40 AM Interaction of Carbon Nanomaterials with Biomaterials - Markéta Paloncýová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc)

12:00 PM Simulated nano-extrusion of graphene hyperbolic pseudosphere surfaces - Peter Klaver (VSB Technical University of Ostrava)
12:20 PM

12:20 PM - 1:20 PM
Room: atrium

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