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Prospects for ab initio calculations and models of superexchange interactions

✍ Scribed by D.J. Newman


Publisher
Elsevier Science
Year
1977
Weight
535 KB
Volume
86-88
Category
Article
ISSN
0378-4363

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Atomic charge models for polypeptides de
✍ M. N. Bellido; J. A. C. Rullmann πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 777 KB

Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side