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…
Read MoreCorrelations 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 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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