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Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy

Abstract : 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.
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https://hal.univ-lorraine.fr/hal-02324019
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Submitted on : Sunday, May 10, 2020 - 10:50:52 PM
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Lorraine Malaspina, Erna Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, et al.. Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (22), pp.6973-6982. ⟨10.1021/acs.jpclett.9b02646⟩. ⟨hal-02324019⟩

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