John Perdew and Adrienn Ruzsinszky have published a fantastically readable summary of density functional theory in International Journal of Quantum Chemistry, who, very commendably, has made it freely available.
Posts
Short B-H…H-O Interactions in crystal structures – a short DFT Exploration
using B3LYP+D4 and r2scan-3c
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In the previous post, I was commenting that the transition state for
borohydride reduction of a ketone contained some close contacts between the
hydrogen...
3 days ago
1 comment:
thanks a lot for the hint!
Marcelo (UFMT)
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