Konferencja Użytkowników Komputerów Dużej Mocy - KUKDM 2023

Session

Session 2

Apr 20, 2023, 11:15 AM

11. Ab Initio Molecular Dynamics Studies of Hydrogen Bonding and IR Spectra in EMIM-TFSI/H2O Systems

Piotr Wróbel

4/20/23, 11:15 AM

P. Wróbel, P. Kubisiak, A. Eilmes

12. Vibrational Spectra from Molecular Dynamics: Seeking for an Efficient Computational Method

Andrzej Eilmes

4/20/23, 11:30 AM

A. Eilmes, P. Wróbel, P. Kubisiak

13. Computational Modeling of Intermolecular Interactions in Supramolecular Crystals: Towards Automated Explorations of Chemical Spaces

Grzegorz Niedzielski

4/20/23, 11:45 AM

G. Niedzielski, R. Podgajny, J. Hooper

14. Molecular Modeling of Cisplatin Derivatives: the Relationship Between Structure and Potential Bioactivity

Wojciech Łach

4/20/23, 12:00 PM

W. M. Łach, M. M. Solarek, M. Nowakowska, K. Szczubiałka, M. Z. Brela

15. Solvent Molecules Impact on the Nylon 6 Thermal Degradation Process: the Ab Initio Molecular Dynamics and DFT Study

Yuliia Didovets

4/20/23, 12:15 PM

Y. Didovets, M. Z. Brela

16. Molecular Modeling of Selected Perovskites with Possible Application in Photovoltaics

Alicja Mikłas

4/20/23, 12:30 PM

A. Mikłas, M. Z. Brela

17. Computational Studies on Structural and Photophysical Properties of a 2,4-Dihydroxyphenyl-Substituted 1,3,4-Thiadiazole

Dominika Kaczmarczyk

4/20/23, 12:45 PM

D. Kaczmarczyk, A. Matwijczuk, M. Srebro-Hooper