Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| DOI | 10.1021/ci990322q |
| Titel (primär) | Simple algorithms for determining the molecular symmetry |
| Autor | Ivanov, J.; Schüürmann, G. |
| Quelle | Journal of Chemical Information and Computer Sciences |
| Erscheinungsjahr | 1999 |
| Department | OEC; COE |
| Band/Volume | 39 |
| Heft | 4 |
| Seite von | 728 |
| Seite bis | 737 |
| Sprache | englisch |
| Abstract | Simple and efficient algorithms are presented for detecting the full set of molecular symmetry operations (rotation and reflection), for identifying the respective symmetry elements, and for assigning the molecular point groups. All molecular symmetry point groups are available. The algorithms can be easily generalized for any three-dimensional structure that can be defined by a set of vertexes V(νi), edges (pairs of connected vertexes) E(νiνj), and the Cartesian coordinates of the vertexes. |
| dauerhafte UFZ-Verlinkung | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=8054 |
| Ivanov, J., Schüürmann, G. (1999): Simple algorithms for determining the molecular symmetry J. Chem. Inf. Comp. Sci. 39 (4), 728 - 737 10.1021/ci990322q |
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