Name: 7th Users' Conference of IT4Innovations
Start: 2023-10-30T10:00:00+01:00
End: 2023-10-31T14:00:00+01:00
Location: IT4Innovations

7th Users' Conference of IT4Innovations

from Monday, 30 October 2023 (10:00) to Tuesday, 31 October 2023 (14:00)

Monday, 30 October 2023

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 The first CACHE challenge: searching for hit molecules in ultra-large chemical databases - Pavel Polishchuk (IMTM, Palacky University)
12:00
12:00 - 13:00
Room: atrium
Contributions

12:00 Extramedullary multiple myeloma: insights into pathogenesis and tumor microenvironment using whole exome, RNA and single-cell sequencing - David Žihala (Department of Hematooncology, Faculty of Medicine, University of Ostrava, Ostrava, Czech Republic; Department of Hematooncology , University Hospital Ostrava, Ostrava, Czech Republic)

12:20 Quantum chemistry and machine learning for computer-aided drug design - Jan Řezáč (UOCHB AV ČR)

12:40 Atomistic simulations of ancient ribosomes and their parts - Michal H. Kolar (University of Chemistry and Technology)
13:00

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

14:00 Interactions of Ionizable and Cell Membrane Lipids - Petra Čechová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc: Olomouc, CZ)

14:20 Biocompatibility of carbon nanomaterials from an in-silico perspective - Markéta Paloncýová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc)

14:40 Benchmark of time-dependent density functional theory simulations on a variety of European CPU-based supercomputers - Thibault J.-Y. Derrien (HiLASE Centre - Institute of Physics)
15:00

15:00 - 16:00
Room: atrium

16:00

16:00 - 16:30
Room: atrium
16:30
16:30 - 17:00
Room: atrium
Contributions

16:30 Cinematic Visualization of Large Scientific Data Sets - Marketa Faltynkova
17:00
17:00 - 18:20
Room: atrium
Contributions

17:00 Karolina system energy efficiency optimization - Ondřej Vysocký (IT4Innovations)

17:20 A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC- MX2 (M = Mo and W; X= S and Se) van der Waals heterostructures - Tahir wahab (Czech Technical University in Prague)

17:40 Employing supercomputers to determine the local structure of framework and extra-framework species and to subsequently evaluate their NMR parameters for comparison with experiments - Stepan Sklenak (J. Heyrovsky Institute of Physical Chemistry)

18:00 Generating coupled cluster code for modern distributed memory tensor software - Jan Brandejs (Laboratoire de Chimie et Physique Quantiques, CNRS)
18:20

18:20 - 21:00
Room: atrium
Tuesday, 31 October 2023
09:00
09:00 - 09:30
Room: atrium
Contributions

09:00 Plasma shutter for laser-driven ion acceleration and spiral pulse generation - Martin Matys (ELI Beamlines)
09:30
09:30 - 10:50
Room: atrium
Contributions

09:30 Numerical Simulations at Karolina for Advancing Research at ELI NP - Vojtěch Horný (Extreme Light Infrastructure - Nuclear Physics)

09:50 Testing the accuracy of random-phase approximation for molecular solids - Jiri Klimes (Faculty of Mathematics and Physics, Charles University)

10:10 Quantum mechanical insights into the optical properties of carbon dots - Miroslav Medveď (RCPTM, CATRIN, Palacky University Olomouc, Czech Republic)

10:30 MoS2 crystallization via Reactive Molecular Dynamics Simulations - Ilia Ponomarev (Czech Technical University in Prague)
10:50

10:50 - 11:00
Room: atrium
11:00
11:00 - 12:00
Room: atrium
Contributions

11:00 Interatomic interactions in the vicinity of lattice defects in intermetallics - Martin Zelený (Faculty of Mechanical Engineering, Brno University of Technology)

11:20 Magneto-elastic properties calculation via computational high-throughput approach - Dominik Legut (IT4I)

11:40 Structural Tuning of Band Gap in Doped Diamonds - Matúš Kaintz (Czech Technical University in Prague)
12:00

12:00 - 13:00
Room: atrium