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Journal Articles Journal of Physical Chemistry Letters Year : 2019

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

Benjamin Meyer
  • Function : Author
  • PersonId : 782319
  • IdRef : 200081810

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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Dates and versions

hal-02324019 , version 1 (10-05-2020)

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Lorraine Malaspina, Erna K. 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, 2019, 10 (22), pp.6973-6982. ⟨10.1021/acs.jpclett.9b02646⟩. ⟨hal-02324019⟩
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