Article ID Journal Published Year Pages File Type
5389097 Chemical Physics Letters 2017 5 Pages PDF
Abstract
Our results indicate, contrary to the previous DFT methods which are less reliable, MPWB1K performs better the stacking interaction. Further, at the same time the new functional gives a good performance for hydrogen bonding.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Performance of DFT/MPWB1K for stacking and H-bonding interactions
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