Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state H-1 NMR spectroscopy
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Layered hybrid perovskites based on Dion−Jacobson phases are of interest to various optoelectronic applications. However, the understanding of their structure−property relationships remains limited. Here, we present a systematic study of Dion−Jacobson pero ...
The development of an unusual oxidative alkene difunctionalization using methyl formate and syn-thetic studies towards alkaloid natural products provide the basis of the thesis. The first chapter details the development of a method that forges methoxycarbo ...
Potassium chromium jarosite, KCr3(OH)(6)(SO4)(2) (Cr-jarosite), is considered a promising candidate to display spin liquid behavior due to the strong magnetic frustration imposed by the crystal structure. However, the ground state magnetic properties have ...
Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically meani ...
Four new Schiff-bases have been synthesized from the 1:2 M condensation of 4,5,6,7-tetrahydrobenzothiazole-2,6-diamine with 2-hydroxybenzaldehyde (SL3), 5-Bromo-2-hydroxybenzaldehyde (SL2), 2-hydroxy-3-methoxybenzaldehyde (SL3) and 2-hydroxy-1-naphthaldehy ...
Cemented carbides are hard materials used for the fabrication of cutting tools. They consist of hard micron or sub-micron carbide grains held together in a matrix of a tough metallic binder such as cobalt. The understanding and control of cobalt characteri ...
Infections typically begin with pathogens adhering to host cells. For bacteria, this adhesion can occur through specific ligand-binding domains. We identify a 20-kDa peptide-binding domain (PBD) in a 1.5-MDa RTX adhesin of a Gram-negative marine bacterium ...
Continuous pathways that connect different crystal structures can play a crucial role in determining the mechanisms with which structural phase transformations occur. The number of known pathways connecting metallic phases, such as the Bain path and the Bu ...
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 ...
During the last decade, III-VI layered semiconductors (GaSe, InSe, GaS, etc.) have emerged as potential candidates for various applications, such as FET and optoelectronic devices. The properties of this class of layered materials are strongly dependent on ...