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