## Abstract For the HirshfeldβI atom in the molecule (AIM) model, associated singleβatom energies and interaction energies at the HartreeβFock level are efficiently determined in oneβelectron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partiti
A matrix method for partitioning the atoms of a molecule into equivalence classes
β Scribed by Malcolm Bersohn
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 440 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0097-8485
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Hence the coefficients of g2)+1 (t) can be obtained by a simple recurrence formula.
The use of the concept of near equivalence of substructures in a computer program concerned with organic synthesis requires a concrete definition of "nearness" and an efficient method for implementing the concept. Such a method has been devised and its use is described and examples are given.
## Abstract New methods of crosslinking enzyme molecules inside a matrix with or without an inactive protein are described. Enzyme activity yields range between 30 and 80% of the activity of the untreated preparations. Even fragile enzyme systems, for instance those using mobile cofactors, can be e