Abstracts

What is Quantum Crystallography?

The purpose of this introductory talk is to find answers to the title, by provoking the audience and the speakers with some fundamental questions of what is the inner connection between crystals and quantum mechanics? what is a quantum crystal?

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Single crystal diffraction at the Rossendorf Beamline/ESRF

We would like to present the current status of the diffractometer at the Rossendorf Beamline (ROBL, BM20) at ESRF and how we do single crystal diffraction

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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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Quantum Crystallography in 'routine structures'

In this talk I will demonstrate how certain robust Quantum Crystallography approaches such as Transferable Aspherical Atom Model (TAAM) or Hirshfeld Atom Refinement (HAR) can enhance crystal structure determination, leading to a more reliable and chemically-informative model…

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Electron Density Studies on Cobalt Single-Molecule Magnets

In 2021 Stalke et al. analysed several tetrahedral distorted Co2+ complexes and predicted that a bite angle between 76-78° maximises the magnetic anisotropy, as it minimises the energy gap between the dxy and dx2-y2 orbital. The closer the orbitals are in energy, the larger is the magnetic anisotropy

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Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds

The determination of the actual charge distribution around atoms remains a central challenge in modern quantum crystallography.

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Modern Diffractometers & Modern Models

In-house diffractometers and synchrotron beamlines provide extremely high-intensity primary beams, with detectors becoming faster, larger, and more widely available. The question arises as to whether automation will lead to a situation where datasets are directly forwarded to repositories, carrying the associated risk of creating “damaged” database entries.

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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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Charge Density Analysis of Organic Nanocrystals via 3D ED Data

I will give a short introduction into techniques for chemical-bonding analysis from single-crystal diffraction data (multipole modeling, X-ray wavefunction refinement) and into quantum-chemical methods for deriving bonding descriptors

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