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- W2079552487 abstract "The knowledge of excess electron binding mechanisms in biomolecules is very important for molecular-level understanding of DNA damage by low-energy electrons. We here focus on two different excess electron binding mechanisms from the theoretical side; diffuse dipole-bound and valence-bound anionic states. We have found that long-range corrected (LC) density-functional theory (DFT) methods combined with a set of diffuse basis functions can reasonably describe electronic transformation processes between these two different anionic states. The applicability of the LC-DFT calculations is demonstrated for uracil, guanine–cytosine base pair, fructose, and uracil-iodide anion complex." @default.
- W2079552487 created "2016-06-24" @default.
- W2079552487 creator A5035974754 @default.
- W2079552487 creator A5039062396 @default.
- W2079552487 creator A5050414327 @default.
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- W2079552487 date "2014-10-01" @default.
- W2079552487 modified "2023-10-17" @default.
- W2079552487 title "Application of long-range corrected density-functional theory to excess electron attachment to biomolecules" @default.
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- W2079552487 doi "https://doi.org/10.1016/j.comptc.2014.08.006" @default.
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