Noncoordination anions - Fact or fiction? A survey of likely candidates
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Complexes of lanthanide (III) ions have been used in structural studies of biomolecules and as contrast agents (CA). Clinically approved CAs have only one water molecule in their first coordination sphere. Structure and water exchange rate of these complex ...
The characterization of the interactions of Zn2+ ions with imidazole ligands is vital for understanding the function of a plethora of zinc enzymes at the molecular level. The infrared multiple photon dissociation (IRMPD) spectrum of mass selected Zn2+(imid ...
Because of their remarkable and unmatched optical and magnetic properties, the lanthanides are under the limelight when it comes to high technology. These elements are used in strategic applications such as optical glasses and lasers, telecommunications, l ...
In the frame of DFT paradigms, the adsorption of 2-methyl-3-butyn-2-ol (MBY) and 2-methyl-3-buten-2-ol (MBE) on a Pd-30 cluster, including both {100} and {111} faces, was studied along with the pathways involved in the hydrogenation, taking place on plane ...
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...
Charge-assisted hydrogen bonds (CAHBs) play critical roles in many systems from biology through to materials. In none of these areas has the role and function of CAHBs been explored satisfactorily because of the lack of data on the energy of CAHBs in the c ...
A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...
One central aim of nanotechnology is the creation and exploitation of nanostructured materials with pre-programmed architecture and properties. The fabrication of functional nanostructures relies on versatile protocols of synthetic chemistry enabling the p ...
Understanding and, ultimately, controlling the properties of amorphous materials is one of the key goals of material science. Among the different amorphous structures, a very important role is played by colloidal gels. It has been only recently understood ...
This thesis is devoted to the study of the effect of disorder on low-dimensional weakly interacting Bose gases. In particular, the disorder triggers a quantum phase transition in one dimension at zero temperature that is investigated here through the study ...
