Seminarium "Modeling of Complex Systems"
sala 1.40, ul. Pasteura 5
2026-05-07 (15:15) 
Dr. Magdalena Woińska (IFT UW)
From Metal Hydride Complexes to MOFs, COFs, and Minerals: New Challenges for Quantum Crystallographic Methods
Quantum crystallographic methods, such as Hirshfeld Atom Refinement (HAR) and Normal Mode Refinement (NoMoRe), have undergone significant development since their inception. Consequently, their application is no longer limited to the molecular crystals of simple organic compounds. In this work, I first discuss the application of these methods to metal hydride complexes, where describing hydrogen atoms in the vicinity of transition metals is particularly challenging. I then address the refinement of framework structures, specifically metal-organic frameworks (MOFs) and covalent organic frameworks (COFs). Finally, the application of quantum crystallography to the crystal structures of specific minerals - including alum-K, amarantite, kröhnkite, and langite - is presented.
The seminar will be held in hybrid mode: in room 1.40 (FUW, Pasteura 5).
During the seminar the coffee and cakes are provided.
Join Zoom Meeting
https://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1
Meeting ID: 963 7863 2993
Passcode: 569551
During the seminar the coffee and cakes are provided.
Join Zoom Meeting
https://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1
Meeting ID: 963 7863 2993
Passcode: 569551