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- W2040946552 abstract "An intermolecular potential function for zinc(II)/water has been constructed, based on ab-initio calculations with the DZV-ECP basis set and approximating three-body terms with the nearest-neighbour ligand correction (NNLC) algorithm. Variations in applying this correction method and its influence on Monte Carlo simulations have been studied, and based on these results, a simulation of a zinc ion in water has been carried out. The structure of the solution around the ion is discussed in terms of radial distribution functions and coordination number distributions." @default.
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- W2040946552 date "1991-10-01" @default.
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- W2040946552 title "Zinc ion in water: intermolecular potential with approximate three-body correction and Monte Carlo simulation" @default.
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- W2040946552 doi "https://doi.org/10.1016/0301-0104(91)89009-y" @default.
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