Electron Diffraction and Quantum Crystallography
Focusing on both complex protein structures and small organic molecules, the lecture will explain how adapting electron density models from X‑ray diffraction to electron-based techniques can transform our understanding of molecular interactions and structures on the nanoscale
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AI can provide phases at 2 Å: Can Quantum Crystallography help us to a high-quality structure at this resolution?
By exploring the intersection of AI and quantum crystallography, we aim to spark a dialogue on how these fields can co-evolve to tackle the enduring challenges of structural determination in the low-resolution regime.
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Electron-density analysis of halide · · · halide through-space magnetic exchange
We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX2(3,5-lutidine)4 (X = Cl, Br and I). In this material, magnetic exchange interactions occur via Ni2+–halide … halide–Ni2+ pathways, forming one-dimensional chains.
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Similarities and Differences in the Electron Density of Cumulated and Conjugated Systems
QTAIM calculations were conducted to shed light on the nature of bonds in even and odd cumulated systems, with n = 3, 4, 5 and 6, functionalized with alkyls, aryls and N-heterocyclic carbenes (NHCs).
Read MoreAdvancements in the Aspherical Electron Density Modeling for Small Molecules and Macromolecules with the MATTS Data Bank
Recent efforts have focused on extending the MATTS data bank to cover unusual chemical topologies in small molecules. A key component involved machine learning-driven tools…
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