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- W1978921608 abstract "This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite–hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable –C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm." @default.
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- W1978921608 date "2010-01-01" @default.
- W1978921608 modified "2023-09-27" @default.
- W1978921608 title "On the use of the BLYP functional for the DFT calculation of graphite–hydrogen systems" @default.
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- W1978921608 doi "https://doi.org/10.1016/j.jnucmat.2009.10.066" @default.
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