H-1 and O-17 NMR Relaxometric and Computational Study on Macrocyclic Mn(II) Complexes

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129Xe dissolution dynamic nuclear polarization (DNP) is a controversial topic. The gold standard technique for hyperpolarized xenon magnetic resonance imaging (MRI) is spin exchange optical pumping, which received FDA approval in 2022. Nevertheless, the ve ...

Dynamic nuclear polarization (DNP) combined with high magnetic fields and fast magic angle spinning (MAS) has opened up a new avenue for the application of exceptionally sensitive 1H NMR detection schemes to study protonated solids. Recently, it has been s ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

We report the development of a continuous-wave and pulsed X-band electron spin resonance (ESR) spectrometer for the study of spins on ordered surfaces down to cryogenic temperatures. The spectrometer operates in ultra-high vacuum and utilizes a half-wavele ...

Octahedral coordination cages of the general formula Pd6L1212 were obtained by combining Pd(CH3CN)42 with heteroditopic N-donor ligands. Four different ligands were employed. These ligands have 3-pyridyl donor groups at one end and 4-pyridyl, ...

Conducting neutron scattering experiments in the presence of high pulsed magnetic fields, namely above 40 T, provides valuable information about the magnetic structures of materials. However, these experiments are challenging and time-consuming because the ...

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Nuclear magnetic resonance (NMR) methods are powerful tools employed in many fields, including physics, chemistry, material science, biology, and medicine. The use of NMR methodologies in an even wider range of applications is often hindered by the relativ ...

One key bottleneck of solid-state NMR spectroscopy is that H-1 NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifica ...

In solid-state NMR, homonuclear dipolar couplings contribute greatly to the broadening of 1H spectral line shapes. Even at the fastest magic-angle spinning rates (MAS) available today [100-150kHz], the linewidths still extend over several hundred Hertz, li ...

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

H-1 and O-17 NMR Relaxometric and Computational Study on Macrocyclic Mn(II) Complexes

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129Xe Dynamic Nuclear Polarization Demystified: The Influence of the Glassing Matrix on the Radical Properties

Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

A continuous-wave and pulsed X-band electron spin resonance spectrometer operating in ultra-high vacuum for the study of low dimensional spin ensembles

Orientational Self-Sorting in Octahedral Palladium Cages: Scope and Limitations of the “cis Rule”

High brightness neutron source optimized for very high pulsed magnetic field experiments

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Automated all-functionals infrared and Raman spectra

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Surface segregation in high-entropy alloys from alchemical machine learning

Efficient and insightful descriptors for representing molecular and material space

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

Single Chip Dynamic Nuclear Polarization Microsystems

Two-dimensional Pure Isotropic Proton Solid State NMR

Development of strategies to improve 1H resolution in NMR of solids at 100 kHz magic-angle spinning

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy