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• W2019448081 abstract "The structures, energetics and ionisation potentials of the 20 standard α-amino acids, in both neutral and positively charged states, are investigated using density functional theory by using the Becke–Lee–Yang–Parr (BLYP) generalised gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn–Sham orbitals. There is a good agreement between our theory and the available experiments, increasing the confidence in density functional theoretical descriptions of this important class of bio-molecules." @default.
• W2019448081 created "2016-06-24" @default.
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• W2019448081 date "2008-10-10" @default.
• W2019448081 modified "2023-10-11" @default.
• W2019448081 title "Structural and energetic properties of<b>α</b>-amino acids: a first principles density functional study" @default.
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• W2019448081 doi "https://doi.org/10.1080/00268970802422577" @default.
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