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, 4 November 2024 (10:00) to Tuesday, 5 November 2024 (14:00)

Monday, 4 November 2024

10:00

10:00 - 11:00
Room: atrium

11:00

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

11:30 Synergy of semiempirical quantum chemistry and machine learning - Jan Řezáč (UOCHB AV ČR)
12:00
12:00 - 13:00
Room: atrium
Contributions

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

12:20 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 Bottom-up machine learning potentials for peptides - Erik Andris (IOCB Prague)
13:00

13:00 - 14:00
Room: atrium
14:00
14:00 - 15:00
Room: atrium
Contributions

14:00 Engineering Defect Clustering in Diamond-based Materials for Technological Applications via Quantum-mechanical Descriptors - Matúš Kaintz (Czech Technical University in Prague)

14:20 Efficient and accurate in silico polymorph ranking for molecular pharmaceuticals - Ctirad Cervinka

14:40 The Impact of Atomic Polarizability on the Thermodynamic and Structural Properties of Ionic Liquids - Martin Klajmon (University of Chemistry and Technology Prague)
15:00 Accessing EuroHPC Systems and Support from the High-Level Support Team (HLST)
Accessing EuroHPC Systems and Support from the High-Level Support Team (HLST)
15:00 - 15:20
Room: atrium
Contributions

15:00 Access to the EuroHPC JU infrastructure - Tomas Karasek (IT4Innovations, VSB-Technical University of Ostrava)

15:10 Empowering Research through the High-Level Support Team (HLST) - João Barbosa (IT4Innovations)
15:20

15:20 - 16:20
Room: atrium

16:20

16:20 - 16:50
Room: atrium
16:50
16:50 - 17:20
Room: atrium
Contributions

16:50 StreaMD: high-throughput automated molecular dynamics simulations tool - Aleksandra Ivanova
17:20
17:20 - 18:20
Room: atrium
Contributions

17:20 Structure and Tribological Properties of Mo-S-C Films via Reactive Molecular Dynamics - Ilia Ponomarev (Czech Technical University in Prague)

17:40 Multiscale modeling of magnetoelasticity - Dominik Legut (IT4I)

18:00 Combined theoretical and experimental study of Fe-Sn intermetallic phases - Martin Friák (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)
18:20

18:20 - 21:00
Room: atrium
Tuesday, 5 November 2024
09:00
09:00 - 09:30
Room: atrium
Contributions

09:00 Utilization of AI in Shape Optimization - Michal Kravčenko (IT4Innovations, VSB - Technical University of Ostrava)
09:30
09:30 - 10:50
Room: atrium
Contributions

09:30 Collimated γ-flash radiation via laser-target interaction - Martin Matys (Extreme Light Infrastructure ERIC / ELI Beamlines Facility)

09:50 State-Averaged Orbital-Optimized VQE: Enhancing Quantum Simulations for Ground and Excited States - Silvie Illésová (IT4Innovations)

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

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

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

11:40 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 Simulated nano-extrusion of graphene hyperbolic pseudosphere surfaces - Peter Klaver (VSB Technical University of Ostrava)
12:20

12:20 - 13:20
Room: atrium

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