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- W2030859910 abstract "The water-TiO${}_{2}$(110) interface is as important as it is controversial. In our recent density functional theory (DFT) study [Liu et al., Phys. Rev. B 82, 161415 (2010)], we showed (with several different exchange-correlation functionals) that water does not dissociate on the perfect TiO${}_{2}$(110) surface when care is taken to avoid artifacts resulting from the simulation cell used. Here, we report additional DFT-based molecular dynamics results that further support this view. We also briefly discuss some of the challenges involved in obtaining molecular-level understanding of the water-TiO${}_{2}$(110) interface. These are challenges that we, Wesolowski and co-workers, and many others have faced, challenges which have served to make this such an interesting and controversial system." @default.
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- W2030859910 date "2012-04-05" @default.
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- W2030859910 title "Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>(110)' ”" @default.
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- W2030859910 doi "https://doi.org/10.1103/physrevb.85.167402" @default.
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