Quantification of Crystal Packing Similarity from Spherical Harmonic Transform

In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere according to the interaction energy. Consequently, the simil...

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Veröffentlicht in:	Crystal growth & design 2022-12, Vol.22 (12), p.7308-7316
Hauptverfasser:	Zhu, Qiang, Tang, Weilun, Hattori, Shinnosuke
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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