Matches in SemOpenAlex for { <https://semopenalex.org/work/W4288096768> ?p ?o ?g. }
Showing items 1 to 59 of
59
with 100 items per page.
- W4288096768 abstract "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 similarity between two spherical images can be evaluated from the spherical harmonics expansion based on the maximum cross-correlation. We apply this approach to successfully reproduce the previous packing assignment on a small amount of data with an improved categorization. Furthermore, we conduct a packing similarity analysis over 2000 hydrocarbon crystal data sets and uncover a set of abundant packing motifs. Unlike the previous approaches based on the subjective visual comparison at the real space, our approach provides a more robust way to measure the packing similarity, thus paving the way for a rapid classification of large scale crystal data." @default.
- W4288096768 created "2022-07-28" @default.
- W4288096768 creator A5033875695 @default.
- W4288096768 creator A5036971951 @default.
- W4288096768 creator A5090038584 @default.
- W4288096768 date "2022-07-25" @default.
- W4288096768 modified "2023-10-18" @default.
- W4288096768 title "Quantification of Crystal Packing Similarity from Spherical Harmonic Transform" @default.
- W4288096768 doi "https://doi.org/10.48550/arxiv.2207.12548" @default.
- W4288096768 hasPublicationYear "2022" @default.
- W4288096768 type Work @default.
- W4288096768 citedByCount "0" @default.
- W4288096768 crossrefType "posted-content" @default.
- W4288096768 hasAuthorship W4288096768A5033875695 @default.
- W4288096768 hasAuthorship W4288096768A5036971951 @default.
- W4288096768 hasAuthorship W4288096768A5090038584 @default.
- W4288096768 hasBestOaLocation W42880967681 @default.
- W4288096768 hasConcept C103278499 @default.
- W4288096768 hasConcept C115961682 @default.
- W4288096768 hasConcept C134306372 @default.
- W4288096768 hasConcept C153180895 @default.
- W4288096768 hasConcept C154945302 @default.
- W4288096768 hasConcept C183893376 @default.
- W4288096768 hasConcept C199360897 @default.
- W4288096768 hasConcept C2524010 @default.
- W4288096768 hasConcept C2781285689 @default.
- W4288096768 hasConcept C33923547 @default.
- W4288096768 hasConcept C3768446 @default.
- W4288096768 hasConcept C41008148 @default.
- W4288096768 hasConcept C94124525 @default.
- W4288096768 hasConceptScore W4288096768C103278499 @default.
- W4288096768 hasConceptScore W4288096768C115961682 @default.
- W4288096768 hasConceptScore W4288096768C134306372 @default.
- W4288096768 hasConceptScore W4288096768C153180895 @default.
- W4288096768 hasConceptScore W4288096768C154945302 @default.
- W4288096768 hasConceptScore W4288096768C183893376 @default.
- W4288096768 hasConceptScore W4288096768C199360897 @default.
- W4288096768 hasConceptScore W4288096768C2524010 @default.
- W4288096768 hasConceptScore W4288096768C2781285689 @default.
- W4288096768 hasConceptScore W4288096768C33923547 @default.
- W4288096768 hasConceptScore W4288096768C3768446 @default.
- W4288096768 hasConceptScore W4288096768C41008148 @default.
- W4288096768 hasConceptScore W4288096768C94124525 @default.
- W4288096768 hasLocation W42880967681 @default.
- W4288096768 hasOpenAccess W4288096768 @default.
- W4288096768 hasPrimaryLocation W42880967681 @default.
- W4288096768 hasRelatedWork W1972863706 @default.
- W4288096768 hasRelatedWork W1981560313 @default.
- W4288096768 hasRelatedWork W2000358255 @default.
- W4288096768 hasRelatedWork W2023588455 @default.
- W4288096768 hasRelatedWork W2074739555 @default.
- W4288096768 hasRelatedWork W2122307093 @default.
- W4288096768 hasRelatedWork W2349547646 @default.
- W4288096768 hasRelatedWork W259638169 @default.
- W4288096768 hasRelatedWork W2799987248 @default.
- W4288096768 hasRelatedWork W4288096768 @default.
- W4288096768 isParatext "false" @default.
- W4288096768 isRetracted "false" @default.
- W4288096768 workType "article" @default.