Global ETD Search
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Showing 1 to 3 of 3 for “"dipole correction"”.
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Establishing Faithful Simulation of Polar Surfaces in Contact with the Aqueous Phase
… of ice nucleation. We demonstrate that standard `dipole-correction' methods fail to describe not only the crystal, but also the aqueous phase. Moving forwards, we test the robustness of our method by performing ab initio MD on our NaCl (111) slab. This highlights several technical nuances whilst …
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Electronic Structure Modelling of Singlet Fission in Organic Photovoltaics
… pentacene molecular crystal. We derive a general dipole correction scheme that allows us to eliminate finite-size effects from the calculations. We find that CT energies are significantly lowered by the response of the crystal environment, bringing them close to the energies of local excitations. …
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Exploiting polar interfaces for photocatalytic water splitting: application to the anatase-cuprous oxide heterojunction
The conversion of solar energy to produce hydrogen by means of water splitting mechanism is a potentially transformative approach to achieving a clean and renewable energy society. Photo-produced hydrogen is a valuable fuel and energy carrier, which is easier to store than electricity or heat, and …