Integer programming, fullerenes and nanotubes
Conference
·
OSTI ID:36023
Graph theoretic and integer programming techniques provide answers to a series of questions in organic chemistry. We focus on problems on fullerenes, or closed carbon-cage molecules with large number of carbon atoms, and nanotubes, which are similar open or closed end tubes of carbon atoms with a few manometer diameter. These problems include isomer enumeration, counting Kekul{acute e} structures (or perfect matchings), finding Kekul{acute e} structures with a maximum number of resonant hexagons (i.e., determining the Clar and Fries numbers) and finding the stability number of fullerenes.
- OSTI ID:
- 36023
- Report Number(s):
- CONF-9408161-; TRN: 94:009753-0291
- Resource Relation:
- Conference: 15. international symposium on mathematical programming, Ann Arbor, MI (United States), 15-19 Aug 1994; Other Information: PBD: 1994; Related Information: Is Part Of Mathematical programming: State of the art 1994; Birge, J.R.; Murty, K.G. [eds.]; PB: 312 p.
- Country of Publication:
- United States
- Language:
- English
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