Glutathione is a biologically abundant and redox active tripeptide that serves to protect cells from oxidative stress and rid the body of toxic heavy metals. The present study examines the coordination complexes of glutathione (GSH) with redox active metals, Zn, Cu, and Fe, using infrared multiple photon dissociation (IRMPD) action spectroscopy with a free electron laser. For all three metals, a complex

Dangling bonds (DBs) are common defects in silicon that affect its electronic performance by trapping carriers at the in-gap levels. For probing the electrical properties of individual DBs, a scanning tunneling microscope (STM) is an effective instrument. Here we study transitions between charge states of a single DB on chlorinated and brominated Si(100)-2×1 surfaces in an STM. We observed transitions

Developing the multipolar-polarizable AMOEBA force field for large molecules presents its own set of complexities. However, by segmenting the molecules into smaller fragments and ensuring that each fragment is transferable to other systems, the process of parameterizing large molecules such as fatty acids can be simplified without compromising accuracy. In this study, we present a fragment-based AMOEBA

Eight salts of [NEtxMe(3-x)(i-Pr)][BEt(4-y)Mey] (x = 1–3. y = 0, 1.) were prepared to reduce Coulombic interactions in the crystals. These novel ionic plastic crystals exhibited low activation energies for isotropic rotational motion (Ea rot) and ion diffusion (Ea diff). The lattice constant a in the cubic structure indexed to a CsCl-type was larger than that of the corresponding plastic crystals of

We have computationally demonstrated a new method for generating pure spin current with the photogalvanic effect (PGE) by constructing transport junctions using h-BN/graphene/h-BN van der Waals (vdW) heterostructure leads. It has been observed that the pure spin current without any accompanying charge current induced by the PGE can consistently be obtained, regardless of photon energy and polarization/helicity

This paper presents a novel prototype for human insulin detection using 4-heptyl-4-biphenylcarbonitrile liquid crystal (7CB-LC). Human insulin is essential for regulating blood glucose levels and facilitating the metabolism of carbohydrates, lipids, and proteins. Insufficient insulin can lead to hyperglycemia, where cells cannot utilise glucose effectively for energy production. Prolonged hyperglycemia

Fucoxanthin, a typical carotenoid that absorbs in the blue end of visible light, whose detailed electronic structures remain to be clarified. It is well known that carotenoids harvest energy from sunlight and transfer it to chlorophylls (Chls) and/or bacteriochlorophylls (BChls) through its excited states as the intermediate states, however, some excited states still need evidence to be definitely

We propose a new, simple and general procedure of light-driven deoxygenation of solutions based on hydroperoxides formation upon irradiation. Efficient and fast removal of molecular oxygen is caused by photosensitized generation of singlet oxygen, which then reacts with the solvent (2-methyltetrahydrofuran or tetrahydrofuran). Oxygen depletion makes it possible to observe processes normally undetectable

Despite the growing interest in apatites, available experimental studies on their properties are limited in scope. Researchers, therefore, are increasingly resorting to predictions using the density functional theory (DFT). However, large deviations can be seen between DFT based estimates and experimental results, presumably due to approximations made in DFT models. We undertake a comprehensive benchmarking

We carried out an experimental ultrasonic study of polyhydric alcohols with the general chemical formula CnHn+2(OH)n with an increasing number of OH groups: glycerol (n=3), erythritol (n=4), xylitol (n=5), sorbitol (n=6). The baric and temperature dependences of the elastic characteristics of these substances in the crystalline and glassy states were studied both under isothermal compression up to

Oxygen plays a crucial role in the metabolism of non-anaerobic organisms. However, understanding the detailed process of how triplet oxygen participates in the enzymatic oxidation of organic compounds involved in life processes is still lacked. Noteworthy, recent studies have found that cofactor-free oxidases- and oxygenases-catalyzed activation of oxygen through the proton-coupled electron transfer

The phase transition from supercooled water to ice is closely related to the electrochemical performance and lifetime of an energy device at sub-zero temperatures. In particular, fuel cells for passenger cars face this issue because they are frequently started and stopped under sub-zero conditions during the winter season. However, there is a lack of visual information regarding the processes that

Direct methanol fuel cells (DMFCs) offer a promising power source by utilizing liquid-state methanol as fuel, providing easy storage and transportability. Currently, DMFCs commonly employ perfluorosulfonic acid membranes, such as the well-known Nafion membrane, as proton exchange membranes. However, perfluorosulfonic acid membranes have significant drawbacks in DMFCs, including a high crossover rate

The impact of relativistic effects on the periodicity of elements has significant implications for the prediction of the properties of atoms and their compounds. In this study, (non-) periodic variations of properties of Group IB dimers are investigated from the perspective of excited states. EOM-CCSD and EOM-CCSD(T)(a)* methods along with wave function analysis tools are employed to investigate their

The vertically stacked van der Waals (vdW) heterostructures provide a promising platform not only in the band alignment but also constitute a fertile ground for the fundamental science and tremendous practical interest towards different device applications. Beyond most two-dimensional (2D) materials being intrinsically non-magnetic, CrI3 is a novel material with vdW bonded layer dependent magnetism