Ricardo Grau-Crespo

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Modelling of disorder in organic crystals is highly desirable since it would allow thermodynamic stabilities and other disorder-sensitive properties to be estimated for such systems. Two disordered organic molecular systems are modeled using a symmetry-adapted ensemble approach, in which the disordered system is treated as an ensemble of the configurations(More)
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)
We present the results of a density functional theory investigation of the surfaces of rutile-like vanadium dioxide, VO(2)(R). We calculate the surface energies of low Miller index planes and find that the most stable surface orientation is the (110). The equilibrium morphology of a VO(2)(R) particle has an acicular shape, laterally confined by (110) planes(More)
Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO(2) leads to magnetic V(4+) species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce(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)
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys of graphene and boron nitride (BN), we consider here engineering the electronic structure and bandgap of C2xB1-xN1-x(More)
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