Advanced Computational Methods for NMR Crystallography

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Apoptosis controls cell fate, ensuring tissue homeostasis and promoting disease when dysregulated. The rate-limiting step in apoptosis is mitochondrial poration by the effector B cell lymphoma 2 (BCL-2) family proteins BAK and BAX, which are activated by i ...

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

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 ...

In this work, we studied the potential of using thin films deposited by plasma-enhanced chemical vapor deposition (PECVD) for two main purposes: introducing an n-type passivating contact at the front of a TOPCon solar cell, or simplifying the fabrication o ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

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 ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

Recombination at metal/semiconductor interfaces represents the main limitation in mainstream c-Si solar cells, primarily based on the passivated emitter and rear cell (PERC) concept. Full-area passivating contacts based on SiOx/poly-Si stacks are a candida ...

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

In the context of perovskite solar cells (PSCs), enhancing device performance often involves adding a small excess of lead iodide (PbI2) to the precursor solution. However, the presence of unreacted PbI2 can lead to accelerated degradation compromising lon ...

Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...

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 ...

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

Efficient and robust n-i-p perovskite solar cells necessitate superior organic hole-transport materials with both mechanical and electronic prowess. Deciphering the structure-property relationship of these materials is crucial for practical perovskite sola ...

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 ...

Perovskite solar cells have seen impressive progress in performance and stability, yet maintaining efficiency while scaling area remains a challenge. Here we find that additives commonly used to passivate large-area perovskite films often co-precipitate du ...

Advanced Computational Methods for NMR Crystallography

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Structural basis of BAK sequestration by MCL-1 in apoptosis

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

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

Font Side Solutions for c-Si Solar Cells with High-Temperature Passivating Contacts

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

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

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Microstructural and electrical characterization of high temperature passivating contacts for silicon solar cells

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Supramolecular interactions using β-cyclodextrin in controlling perovskite solar cell performance

Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

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

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Durable Perovskite Solar Cells with 24.5% Average Efficiency: The Role of Rigid Conjugated Core in Molecular Semiconductors

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

A thermotropic liquid crystal enables efficient and stable perovskite solar modules