Publications by authors named "Heng-Rui Liu"

Ethnopharmacological Relevance: Terminalia chebula Retz., known as the King of Traditional Tibetan Medicine, is widely used for treating various ailments, particularly stomach disorders. It exhibited inhibitory activity against helicobacter pylori.

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The formation of (TiO(2))(x)(Cu(2)O)(y) solid-solutions is investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic properties of these alloys. We find that: (i) Ti and Cu in (TiO(2))(x)(Cu(2)O)(y) alloys have similar local environments as in bulk TiO(2) and Cu(2)O except for (TiO(2))(Cu(2)O) which has some trigonal-planar Cu ions.

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Adsorption of O(2) molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O(2) molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O(2) molecule can be absorbed on the Al(111) surface with a barrier around 0.

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