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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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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From too good to impossible experiments on large scale facilities

The intensity of synchrotrons or free-electron lasers is unprecedented and the exact positions of atomic nuclei are referenced against data obtained from neutron sources. However, there has been significant progress in both the home lab instruments and the methods for modelling. As a result, many experiments that would have required a large-scale facility just a few years ago…

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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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Dynamic quantum crystallography – is it possible to obtain accurate thermodynamic properties from X-ray data?

Anisotropic displacement parameters usually do not attract attention and are treated as a dustbin for all experimental errors (there are only few remarkable exceptions). However, when data quality is good enough and we enrich the analysis of thermal motion in crystals with information from periodic DFT calculations

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On the difference between neutrons and X-rays ADPs: experiences and observations

Although the theory behind single-crystal diffraction is exactly the same independently of using neutrons or x-rays, the two probes are sensitive to very different constituents of the same crystal: nuclei and electron clouds respectively

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Correlations in Multipole Refinements

The Hansen-Coppens Multipole Model partitions the electron density into three components – core density, spherical valence density and aspherical valence density.

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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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On the role of neutrons in quantum crystallography, and the role of quantum crystallography in chemical crystallography

Quantum crystallography offers extremely powerful tools which if used indiscriminately have the potential to increase the noise in the chemical crystallography and chemistry literature. We must guard against fitting “interesting” models to data where data are not available for review.

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