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

30 July 2019, Version 2


The Hirshfeld Atom Refinement (HAR) technique is coupled with the recently constructed libraries of Extremely Localized molecular Orbitals (ELMOs) to perform fast, accurate and precise quantum crystallographic refinement of polypeptides, proteins and also molecules containing heavy elements.


quantum crystallography
Hirshfeld atom refinement
Extremely Localized Molecular Orbitals
ELMO libraries
protein crystallography
coordination compounds
crystal structure refinement

Supplementary materials

Supporting Information HAR-ELMO 14 06 19


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