## Abstract ^27^Al, ^17^O and ^13^C chemical shieldings of aluminum acetylacetonate complex, Al(acac)~3~, were calculated at some Density Functional Theory (DFT) levels of theory. In these calculations the Xβray structures of its different polymorphs were used. Using these calculated data observed
The crystal structure of a rigid-rod aromatic polyimide: application of a molecular simulation technique to calculate the structure
β Scribed by Yukishige Kitano; Itaru Usami; Yutaka Obata; Kenji Okuyama; Takuma Jinda
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 305 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0032-3861
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A new program has recently been implemented with the aim of extending quasi-particle (QP) band structure calculations to polymers with larger unit cells. The theoretical background is briefly reviewed and the new algorithm described, which has been optimized for machines with vector processors. To i
Moderately accurate molecular weights of aromatic compounds containing only one basic aromatic system can be calculated using the ratio of peripheral carbon atoms (C,) to the total number of aromatic carbon atoms (C,). This ratio is readily determined from nuclear magnetic resonance/infra-red measur