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An interatomic potential-function model for Mg, Ca and CaMg olivines

โœ Scribed by Matsui, M. ;Matsumoto, T.


Book ID
114523140
Publisher
International Union of Crystallography
Year
1982
Weight
353 KB
Volume
38
Category
Article
ISSN
0567-7394

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Accurate molecular electrostatic potenti
โœ Marynick, Dennis S. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 220 KB ๐Ÿ‘ 2 views

The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing