Session 4
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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.
Read MoreQuantum 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…
Read MoreOn 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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