Fragmentation and transferability in Hirshfeld atom refinement
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DOI: 10.1107/s2052252522000690
Abstract: Hirshfeld atom refinement (HAR) combined with fragmentation and atomic density transferability was tested on various systems, both polymeric and disordered. HAR was significantly faster with these adjustments, reducing computational time for larger systems with only… read more here.
Keywords: fragmentation transferability; hirshfeld atom; transferability hirshfeld; atom refinement ... See more keywords