Crystal structure and fluxional behaviour in solution of [Rh-4(CO)(6)(mu-Me2PCH2PMe2)(3)]
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To investigate the effect of different halogen substituents and leaving groups and the flexibility of ligands on the anticancer activity of copper complexes, sixteen copper(ii) complexes with eight different tridentate Schiff-base ligands containing pyridi ...
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 ...
One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...
Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...
Manganese oxides are attracting great interest owing to their rich polymorphism and multiple valent states, which give rise to a wide range of applications in catalysis, capacitors, ion batteries, and so forth. Most of their functionalities are connected t ...
Dynamic nuclear polarisation (DNP) of solids doped with high-spin metal ions, such as Gd3+, is a useful strategy to enhance the nuclear magnetic resonance (NMR) sensitivity for these samples. Spin diffusion can relay polarisation throughout a sample, which ...
In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...
The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
The steroid hormone 17α-hydroxylprogesterone (17-OHP) is a biomarker for congenital adrenal hyperplasia and hence there is considerable interest in sensor development towards this compound. We used computational protein design to generate protein models wi ...