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20072010
most citedOn the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions

239 citations · 845 across the 5 of their papers we have counts for

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Showing 2008 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2008★ 239 cited

On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions

Biswajit Santra, Angelos Michaelides, Martin Fuchs +3

Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers…