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• W2034320031 abstract "The continuum model, in which the solvation energy is expressed by the generalized Born formula and the atomic fractional charges are evaluated by Löwdin population analysis, has been incorporated into ab initio SCF calculations. The effective atomic radius was expressed as a function of the atomic charge and optimized in the variational procedure to obtain the Fock matrix elements. The method has been applied to conformational analysis of the zwitterionic forms of glycine, alanine and serine in water. The solvent effects on the molecular and electronic structures of these species were also examined." @default.
• W2034320031 created "2016-06-24" @default.
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• W2034320031 date "1994-03-01" @default.
• W2034320031 modified "2023-09-26" @default.
• W2034320031 title "Ab initio molecular orbital calculations including solvent effects by generalized Born formula. Conformation of zwitterionic forms of glycine, alanine and serine in water" @default.
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• W2034320031 doi "https://doi.org/10.1016/0166-1280(94)80143-6" @default.
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