Pregled bibliografske jedinice broj: 36847
Graph-drawing algorithms geometries versus molecular mechanics in fullereness
Graph-drawing algorithms geometries versus molecular mechanics in fullereness // Chemical physics letters, 259 (1996), 3-4; 420-424 doi:10.1016/0009-2614(96)00769-5 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 36847 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Graph-drawing algorithms geometries versus molecular mechanics in fullereness
Autori
Kaufman, M. ; Pisanski, Tomaž ; Lukman, D. ; Borštnik, B. ; Graovac, Ante
Izvornik
Chemical physics letters (0009-2614) 259
(1996), 3-4;
420-424
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Kamada-Kawai ; Fruchterman-Reingold ; molecular graphs
Sažetak
The algorithms of Kamada-Kawai (KK) and Fruchterman-Reingold (FR) have been recently generalized (Pisanski et al., Croat. Chem. Acta 68 (1995) 283) in order to draw molecular graphs in three-dimensional space. The quality of KK and FR geometries is studied here by comparing them with the molecular mechanics (MM) and the adjacency matrix eigenvectors (AME) algorithm geometries. In order to compare different layouts of the same molecule, an appropriate method has been developed. Its application to a series of experimentally detected fullerenes indicates that the KK, FR and AME algorithms are able to reproduce plausible molecular geometries.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
