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The crystal structure of a compound plays an important role in determining its properties. Here we analyze over 4000 intermetallic compounds, and we identify a hierarchical relationship between their crystal structures. By considering each intermetallic co ...
Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...
Dipole words are sequences of magnetic dipoles, in which alike elements repel and opposite elements attract. Magnetic dipoles contrast with more general sets of bonding types, called glues, in which pairwise bonding strength is specified by a glue function ...
Here we report a further investigation on the thermodynamic and transport properties, and an assessment of theoretical calculations, for the BiS2- layered Bi3O2S3 superconductor. The polycrystalline sample is synthesized with a superconducting transition t ...
Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...
perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hy ...
The dependence of the lattice parameter on dopant concentration in Ce1-xMxO2 (M = Sn and Ti) solid solutions is not linear. A change towards a steeper slope is observed around x similar to 0.35, though the fluorite structure (space group Fm3m) is preserved ...
This thesis comprises the study of two types of 2D materials, those stabilized by non-covalent and those by covalent interactions. They are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV). The self-assembly of terephtha ...
The EspB protein of Mycobacterium tuberculosis is a 60 kDa virulence factor, implicated in conjugation and exported by the ESX-1 system of which it may also be a component. Previous attempts to obtain high-resolution maps of EspB by cryo-electron microscop ...
The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...
