Molecules in silico: A Graph Description of Chemical Reactions.
β Scribed by Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Ruecker
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 11 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
The symmetry group of a nonrigid molecule is related to that of the transition structure that is related to the rearrangement process which contributes to the ''nonrigidity'' of the molecular system. The resulting permutationrrotationrreflection groups for nonrigid molecules can be much larger in or
## Abstract The theory of twoβcluster transfer reactions is reconsidered on the basis of a simple semiclassical approximation. The obtained expression for the differential cross section is in a closed form so as to be easily calculated. A theoretical study with calculations for the angular distribu
The spontaneous formation of the contested ferryl ion is evident in ab initio molecular dynamics calculations on the Fe /H O system in aqueous solution (Fenton reagents). Not only is the ferryl ion preferred over the hydroxyl radical as the active oxidative species, but the solvent water molecules p