## Abstract An improved linearization method is proposed for determining the monomer reactivity ratios of freeβradical copolymerizations by fitting the data of cumulative copolymer compositions and overall weight fractional conversions, or cumulative copolymer compositions and residual monomer comp
A method of calculating densities of polymers
β Scribed by J. H. Sewell
- Publisher
- John Wiley and Sons
- Year
- 1973
- Tongue
- English
- Weight
- 326 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0021-8995
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A systematic analysis was performed on the suitability of the Ε½ . molecular electrostatic potential MEP and MEP-derived properties determined Ε½ . by means of density functional DFT methods. Attention was paid to the Ε½ . electrostatic potential ESP derived charges, the ESP and exact quantum mechanica
## Abstract For Abstract see ChemInform Abstract in Full Text.
Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi
It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction. The method has the correct asymptotic 1/r d