The synthesis and characterisation of bis(phosphane)-linked (eta(6)-p-cymene)ruthenium(II)-borane compounds

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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 ...

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 ...

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

Water can be vitrified if it is cooled at high rates, which makes it possible to outrun crystallization in so-called no man’s land, a range of deeply supercooled temperatures where water crystallizes rapidly. Here, we study the reverse process in pure wate ...

Iron-exchanged zeolites are often deployed industrially to remediate nitric oxide (NO) and nitrous oxide (N2O) emissions. The nature of the active site and the reaction mechanism involved in the simultaneous removal of NO and N2O remain largely unknown, pr ...

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 ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Tantalum oxide Ta2O5 nanotubes (NTs) were prepared by electrochemical anodization and were decorated with lead sulfide nanoparticles PbS (NPs) by Successive Ionic Layer Adsorption and Reaction commonly known as the SILAR method. The PbS NPs/Ta2O5 NTs were ...

Acoustic emission (AE) monitoring is commonly used to inspect the health of a structure continuously. During fracture processes elastic waves of AE are created and emitted, and sensors can capture these waves. The acquired signals can be processed to track ...

Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

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The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

This work aims to study the structural, optical, and photocatalytic properties of ZrO2 nanotubes (NTs) that have been synthesized using the electrochemical anodization method. The structural and morphological characteristics of unannealed and annealed (400 ...

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Degradation of cementitious materials by sulfate ions is commonly classified into chemical and physical sulfate attack. So-called "physical" attack dominates in many field situations, but laboratory testing focuses on "chemical" attack under full-immersion ...

The synthesis and characterisation of bis(phosphane)-linked (eta(6)-p-cymene)ruthenium(II)-borane compounds

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Designing Complexes of f-elements Capable of Multielectron Transfer Reactivity

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

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

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

Solvent- and catalyst-free reduction of CO2 with ammonia borane

Flash Melting Amorphous Ice

Iron-catalysed cooperative redox mechanism for the simultaneous conversion of nitrous oxide and nitric oxide

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

Atomic-level structure determination of amorphous molecular solids by NMR

Stable Ta2O5 nanotubes decorated by PbS by the SILAR method for photocatalytic dye degradation

Automatic and high-precision microseismic monitoring of progressive failure prior, during, and after tunnel excavation

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Fractal Analysis of Four Xerogels Based on TEGylated Phenothiazine and Chitosan

Effect of Mo addition on the mechanical and tribological properties of magnetron sputtered TiN films

Vibrational NDT with Under-sampled Data through Physics-informed Neural Networks

Impact of Annealing on ZrO2 Nanotubes for Photocatalytic Application

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Unidirectional penetration approach for characterizing sulfate attack mechanisms on cement mortars and pastes