A critical test of the usefulness of simons type model potentials in molecular calculations
β Scribed by P.G. Whitkop; P.L. Goodfriend
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 512 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Various problems arising in experimental organic chemistry can be clarified by molecular mechanics or force field calculations: molecular dynamics (conformational analysis and internal rotation), the search for the most stable isomer of various polycyclic hydrocarbons, reactivity calculations, inclu
There are three significant results in this paper. First, we establish a type-token identity relating the typetoken ratio and the biiogarithmic type-token ratio. The plays of Shakespeare and other interesting texts serve as demonstrative examples. Second, the Simon-Yule model of Zipf's law is used t
Traditionally, the eye irritation potential of substances and products has been assessed using the Draize eye test. While this procedure has been criticized in terms of its scientific validity and its ethical acceptability, it remains the only official, government-recognized procedure for predicting
## Abstract Electron transfer in the cations of bis(hydrazines), bridged by six different Οβsystems (compounds 1β6) is studied using __ab initio__ and density functional theory (DFT) methods. Due to ionization from an antibonding combination of the loneβpair orbitals of the nitrogens in one of the