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- W2365995343 abstract "The theoretical investigations on the molecular geometry and electronic structure of the DNA base pairs A-T were carried out at B3LYP/6-31+G**//HF/6-31+G** level,with the influence of external electric field.The results show that the electric field affects hydrogen bonding and the binding energy.In addition,the electron transport calculation has also been performed by density functional method with non-equili-brium Green′s function formalism.Slight molecular rectification has been observed and the favorite direction for electron transfer is from T to A." @default.
- W2365995343 created "2016-06-24" @default.
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- W2365995343 date "2009-01-01" @default.
- W2365995343 modified "2023-09-25" @default.
- W2365995343 title "Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs" @default.
- W2365995343 hasPublicationYear "2009" @default.
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