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Vanishing of the atomic form factor derivatives in non-spherical structural refinement - a key approximation scrutinized in the case of Hirshfeld atom refinement.
Midgley L, Bourhis LJ, Dolomanov OV, Grabowsky S, Kleemiss F, Puschmann H, Peyerimhoff N. Midgley L, et al. Among authors: puschmann h. Acta Crystallogr A Found Adv. 2021 Nov 1;77(Pt 6):519-533. doi: 10.1107/S2053273321009086. Epub 2021 Oct 29. Acta Crystallogr A Found Adv. 2021. PMID: 34726630
Accurate crystal structures and chemical properties from NoSpherA2.
Kleemiss F, Dolomanov OV, Bodensteiner M, Peyerimhoff N, Midgley L, Bourhis LJ, Genoni A, Malaspina LA, Jayatilaka D, Spencer JL, White F, Grundkötter-Stock B, Steinhauer S, Lentz D, Puschmann H, Grabowsky S. Kleemiss F, et al. Among authors: puschmann h. Chem Sci. 2020 Nov 9;12(5):1675-1692. doi: 10.1039/d0sc05526c. Chem Sci. 2020. PMID: 34163928 Free PMC article.
Teaching a large-scale crystallography school with Zoom Webinar.
Ferrara JD, Cochran A, Del Campo M, Göb CR, Le Maguerès P, Meyer M, Puschmann H, Schürmann C, Stanley A, Swepston PN, Tripathi A, White F, Wojciechowski J. Ferrara JD, et al. Among authors: puschmann h. Struct Dyn. 2021 Feb 24;8(1):010401. doi: 10.1063/4.0000078. eCollection 2021 Jan. Struct Dyn. 2021. PMID: 33688553 Free PMC article.
55 results