Browsing by Author "Pal, R"

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    Fast and accurate quantum crystallography: from small to large, from light to heavy
    (American Chemical Society, 2019-10-21) Malaspina, LA; Wieduwilt, EK; Bergmann, J; Kleemiss, F; Meyer, B; Ruiz-López, MF; Pal, R; Hupf, E; Beckmann, J; Piltz, RO; Edwards, AJ; Grabowsky, S; Genoni, A
    The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method is significantly faster than HAR but as accurate and precise, especially concerning the free refinement of hydrogen atoms from X-ray diffraction data, so that the first fully quantum-crystallographic refinement of a protein is presented here. However, the promise of HAR-ELMO exceeds large molecules and protein crystallography. In fact, it also renders possible electron-density investigations of heavy elements in small molecules and facilitates the detection and isolation of systematic errors from physical effects. © 2019 American Chemical Society