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Determination of effective pair potentials from ab initio simulations: application to liquid water

✍ Scribed by A.P. Lyubartsev; A. Laaksonen


Book ID
108311960
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
350 KB
Volume
325
Category
Article
ISSN
0009-2614

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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