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- W1569402716 abstract "We have developed a new method for deriving parameters for the shell model of silica polymorphs. All parameters for the shell model are derived in a self-consistent way from ab-initio potential energy surfaces, polarisabilities, and dipole moments of small clusters. This yields an ab-initio partial-charge-shell model potential." @default.
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- W1569402716 date "1994-01-01" @default.
- W1569402716 modified "2023-09-23" @default.
- W1569402716 title "Interatomic potentials for zeolites Derivation of an ab-initio shell model potential" @default.
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- W1569402716 doi "https://doi.org/10.1016/s0167-2991(08)63769-6" @default.
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