All Outputs (2)

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement (2021)
Journal Article
Midgley, L., Bourhis, L. J., Dolomanov, O. V., Grabowsky, S., Kleemiss, F., Puschmann, H., & Peyerimhoff, N. (2021). Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement. Acta Crystallographica Section A: Foundations and Advances, 77(6), 519-533. https://doi.org/10.1107/s2053273321009086

When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-sph... Read More about Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement.

Accurate Crystal Structures and Chemical Properties from NoSpherA2 (2020)
Journal Article
Kleemiss, F., Dolomanov, O. V., Bodensteiner, M., Peyerimhoff, N., Midgley, L., Bourhis, L. J., …Grabowsky, S. (2021). Accurate Crystal Structures and Chemical Properties from NoSpherA2. Chemical Science, 12, 1675-1692. https://doi.org/10.1039/d0sc05526c

The relationship between the structure and the properties of a drug or material is a key concept of chemistry. Knowledge of the three-dimensional structure is considered to be of such importance that almost every report of a new chemical compound is... Read More about Accurate Crystal Structures and Chemical Properties from NoSpherA2.