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Effective pair potentials using an ab initio variational approach

✍ Scribed by Faussurier, Gérald; Blancard, Christophe; Silvestrelli, Pier Luigi

Book ID
120318482
Publisher
The American Physical Society
Year
2010
Tongue
English
Weight
143 KB
Volume
81
Category
Article
ISSN
1098-0121

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Hydration shell structure of the calcium
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials
✍ Franca Maria Floris; Maurizio Persico; Alessandro Tani; Jacopo Tomasi 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 562 KB

Computer simulations of dilute aqueous solutions of Ca\*+ have been performed with a strictly two-body ab initio ion-water potential and an effective ab initio pair potential. The latter includes many-body effects in an average way relying on a continuum polarixable model for the solvent. With the t