Name: IT4I & CATRIN Workshop: Synergies in HPC and AI
Start: 2021-11-04T11:00:00+00:00
End: 2021-11-04T16:00:00+00:00
Location: No location set

IT4I & CATRIN Workshop: Synergies in HPC and AI

Thursday, 4 November 2021 - 11:00

Monday, 1 November 2021
Tuesday, 2 November 2021
Wednesday, 3 November 2021
Thursday, 4 November 2021

11:00 Lunch
Lunch
11:00 - 12:00
Room: atrium
12:00 Materials design for single atom magnets and single atom catalysts - Piotr Blonski (CATRIN)
Materials design for single atom magnets and single atom catalysts
- Piotr Blonski (CATRIN)
12:00 - 12:15
Room: atrium
12:15 Computational photochemistry with a focus on molecular photoswitches - Miroslav Medveď (CATRIN)
Computational photochemistry with a focus on molecular photoswitches
- Miroslav Medveď (CATRIN)
12:15 - 12:30
Room: atrium
12:30 Force field development for simulations of nucleic acids - Pavel Banáš (CATRIN)
Force field development for simulations of nucleic acids
- Pavel Banáš (CATRIN)
12:30 - 12:45
Room: atrium
12:45 Multi-approach modelling of carbon dots - Michal Langer
Multi-approach modelling of carbon dots
- Michal Langer
12:45 - 13:00
Room: atrium
13:00 Ionizable lipids in lipid nanoparticles for nucleic acid delivery - Markéta Paloncýová (CATRIN)
Ionizable lipids in lipid nanoparticles for nucleic acid delivery
- Markéta Paloncýová (CATRIN)
13:00 - 13:15
Room: atrium
13:15 Exploring various aspects of adsorption of molecule on two-dimensional materials - Petr Lazar (CATRIN)
Exploring various aspects of adsorption of molecule on two-dimensional materials
- Petr Lazar (CATRIN)
13:15 - 13:30
Room: atrium
13:30 Coffee Break
Coffee Break
13:30 - 13:45
Room: atrium
13:45 Applied ML and HPC - Stanislav Böhm (IT4I)
Applied ML and HPC
- Stanislav Böhm (IT4I)
13:45 - 14:00
Room: atrium
14:00 Non-symmetric distribution of electron density at Br atom in tetrakis(4-bromophenyl) methane - Maximilián Lamanec (IOCB)
Non-symmetric distribution of electron density at Br atom in tetrakis(4-bromophenyl) methane
- Maximilián Lamanec (IOCB)
14:00 - 14:15
Room: atrium
14:15 Modeling of photocatalytic water splitting on TiO2 surface - Dana Nachtigallová (IOCB)
Modeling of photocatalytic water splitting on TiO2 surface
- Dana Nachtigallová (IOCB)
14:15 - 14:30
Room: atrium
14:30 The use of artificial neural networks in the modeling of molecular interactions - Stanislav Paláček (IT4I)
The use of artificial neural networks in the modeling of molecular interactions
- Stanislav Paláček (IT4I)
14:30 - 14:45
Room: atrium
14:45 Modeling of graphene-based single atom catalysts - Dana Zaoralová (IOCB)
Modeling of graphene-based single atom catalysts
- Dana Zaoralová (IOCB)
14:45 - 15:00
Room: atrium
15:00 AI modelling of decarbonisation technologies: gasification of biomass and communal waste - Pavel Praks (IT4I)
AI modelling of decarbonisation technologies: gasification of biomass and communal waste
- Pavel Praks (IT4I)
15:00 - 15:15
Room: atrium
15:15

15:15 - 16:00
Room: atrium