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- W2981729074 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." @default.
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- W2981729074 date "2019-10-21" @default.
- W2981729074 modified "2023-10-16" @default.
- W2981729074 title "Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy" @default.
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- W2981729074 doi "https://doi.org/10.1021/acs.jpclett.9b02646" @default.
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