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We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...
In a joint effort utilizing modified sample preparation, microscopy, X-ray diffraction and micro-fabrication, it became possible to prepare single crystals of the "hidden" phase AlCr2. High-resolution X-ray diffraction analysis is described in detail for t ...
The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...
Here, the carboxamide ligandN-(thiazole-2-yl) picolinamide (L) was synthesized in an ionic liquid tetrabutylammonium bromide (TBAB) as the benign reaction medium. The sensitivity ofLtowards different metal-ions was investigated, and a comprehensive, logica ...
In a recent study, a new procedure for Z-selective olefin synthesis by reductive coupling of alkyl iodides with terminal alkynes in the presence of iron salts is described. This transformation is representative of many newly developed synthetic routes thro ...
This Thesis is mainly devoted to the exploration of the structural disorder and magnetic order in two-dimensional crystals by means of first-principles methodologies.Firstly, we present a comparative study of defect formation in the semiconducting 2H and ...
Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...
The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...
Gold and copper are the only two elemental metals that show a characteristic colour, due to the presence of a drop in the reflectivity curve inside the visible range. Reflectivities of all other metals are in general high and flat for all visible frequenci ...
