Ricardo Grau-Crespo

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a r t i c l e i n f o a b s t r a c t For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn– Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence(More)
The positions of atoms in and around acetate molecules at the rutile TiO 2 (110) interface with 0.1 M acetic acid have been determined with a precision of ±0.05 Å. Acetate is used as a surrogate for the carboxylate groups typically employed to anchor monocarboxylate dye molecules to TiO 2 in dye-sensitized solar cells (DSSC). Structural analysis reveals(More)
Tuning the electronic structure of metal-organic frameworks is the key to extending their functionality to the photocatalytic conversion of absorbed gases. Herein we discuss how the band edge positions in zeolitic imidazolate frameworks (ZIFs) can be tuned by mixing different imidazole-based linkers within the same structure. We present the band alignment(More)
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