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Digitale Medien

Graphical approach for defining natural internal coordinates (1998)

Pye, Cory C. ; Poirier, Raymond A.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 19 (1998), S. 504-511

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Details

ISSN: 0192-8651

Schlagwort(e): geometry optimization ; natural internal coordinates ; connectivity ; graph theory ; ring systems ; intermolecular interactions ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: A simple, customizable connectivity scheme is rigorously defined in which pairs of atoms are classified into three categories. The tools of graph theory are used to analyze the molecular graph and to efficiently find rings and ring assemblies through a combination of pruning and homeomorphic reduction. The definition of natural internal coordinates is extended in a nonredundant fashion for the various cases of weakly interacting components and for fused ring systems. The ring system coordinates were tested and found to be superior to Z-matrix coordinates. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 504-511, 1998

Zusätzliches Material: 6 Ill.

Materialart: Digitale Medien

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