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A theoretical study of the hydration of Rb+by Monte Carlo simulations with refined ab initio-based model potentials

✍ Scribed by María Luisa San-Román; Jorge Hernández-Cobos; Humberto Saint-Martin; Iván Ortega-Blake


Publisher
Springer
Year
2009
Tongue
English
Weight
682 KB
Volume
126
Category
Article
ISSN
1432-2234

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Interaction of Ca2+ and Mg2+ with Ionoph
✍ Martin Welti; Ernö Pretsch; Enrico Clementi; Wilhelm Simon 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 German ⚖ 559 KB

## Abstract Atom pair potentials are obtained from __ab initio__ SCF‐LCAO‐MO calculations for model complexes of Mg^2+^ and Ca^2+^ with __N__, __N__‐dimethylacetamide, and malonamide. The SCF‐LCAO‐MO interaction energies for 271 complexes of Mg^2+^ and 271 complexes of Ca^2+^ with these amides were