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- W2250178836 endingPage "074001" @default.
- W2250178836 startingPage "074001" @default.
- W2250178836 abstract "In this mini-review, we discuss what insight computational modelling can provide into the working of photocatalysts for solar fuel synthesis and how calculations can be used to screen for new promising materials for photocatalytic water splitting and carbon dioxide reduction. We will extensively discuss the different relevant (material) properties and the computational approaches (DFT, TD-DFT, GW/BSE) available to model them. We illustrate this with examples from the literature, focussing on polymeric and nanoparticle photocatalysts. We finish with a perspective on the outstanding conceptual and computational challenges." @default.
- W2250178836 created "2016-06-24" @default.
- W2250178836 creator A5003927284 @default.
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- W2250178836 creator A5025687130 @default.
- W2250178836 creator A5048981520 @default.
- W2250178836 creator A5079261000 @default.
- W2250178836 date "2016-01-25" @default.
- W2250178836 modified "2023-09-27" @default.
- W2250178836 title "Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts" @default.
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