Konferencja Użytkowników Komputerów Dużej Mocy - KUKDM 2023

Session

Session 2

20 Apr 2023, 11:15

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

Piotr Wróbel

20/04/2023, 11:15

P. Wróbel, P. Kubisiak, A. Eilmes

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

Andrzej Eilmes

20/04/2023, 11:30

A. Eilmes, P. Wróbel, P. Kubisiak

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

Grzegorz Niedzielski

20/04/2023, 11:45

G. Niedzielski, R. Podgajny, J. Hooper

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

Wojciech Łach

20/04/2023, 12:00

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

20/04/2023, 12:15

Y. Didovets, M. Z. Brela

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

Alicja Mikłas

20/04/2023, 12:30

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

20/04/2023, 12:45

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