Nitroxides are widely used as probes and polarization transfer agents in spectroscopy and imaging. These applications require high stability towards reducing biological environments, as well as beneficial relaxation properties. While the latter is provided by spirocyclic groups on the nitroxide scaffold, such systems are not in themselves robust under reducing conditions. In this work, we introduce ...

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due to scalar (SC) and spin–orbit (SO) relativistic effects, in particular near L and M absorption edges. While full four-component (4c) calculations of ...

The management of neurological disorders such as dementia associated with Alzheimer's or Parkinson's disease includes the use of cholinesterase inhibitors. These compounds can slow down the progression of these diseases and can also be used in the treatment of glaucoma and myasthenia gravis. The majority of the cholinesterase inhibitors used in the clinic are derived from natural products and our ...

Fluorinated compounds in the last decade were applied as photothermo-refractive glasses, high-stress lubricants, and pharmaceutical drugs due to their good mechanical properties and biocompatibility. Although fluorinated materials are largely employed, the possibility of predicting new structures was limited by the impossibility to use density functional theory (DFT) to describe interatomic ...

In recent years, the interest in cannabidiol (CBD) has increased because of the lack of psychoactive properties. However, CBD has low solubility and bioavailability, variable pharmacokinetics profiles, poor stability, and a pronounced presystemic metabolism. CBD nanoformulations include nanosuspensions, polymeric micelles and nanoparticles, hybrid nanoparticles jelled in cross-linked chitosan, and ...

The nature of magnetically induced current densities (MICD) of metallabenzenes and related compounds has been examined with relativistic DFT calculations to assess the magnetic aromaticity of the molecules. The origin of the total MICD has been analyzed in terms of individual molecular orbital (MO) contributions. Our study reveals that the s-framework of the molecules always makes a diamagnetic ...

We highlight the important roles the direct spin–orbit (DSO) coupling, the spin-vibronic (SV) coupling, and the dielectric constant of the medium play on the reverse intersystem crossing (RISC) mechanism of TXO-TPA and TXO-PhCz molecules. To understand this complex phenomenon, we have calculated the RISC rate constant, kRISC, using a time-dependent correlation function-based method within the framework ...

The cyclic voltammograms of a series of substituted terpyridine ligands are presented, showing that reduction occur generally below −2 V versus the redox potential of ferrocene. Density functional theory (DFT) calculated energies and the theoretically calculated reduction potentials of a large series of substituted oligo(aza)pyridine ligands (terpyridine, bipyridine and phenanthroline) are determined ...

Background: Mobile group I introns encode homing endonucleases that confer intron mobility initiated by a double-strand break in the intron-lacking allele at the site of insertion. Nuclear ribosomal DNA of some fungi and protists contain mobile group I introns harboring His-Cys homing endonuclease genes (HEGs). An intriguing question is how protein-coding genes embedded in nuclear ribosomal DNA ...

Group I introns are mobile genetic elements encoding self-splicing ribozymes. Group I introns in nuclear genes are restricted to ribosomal DNA of eukaryotic microorganisms. For example, the myxomycetes, which represent a distinct protist phylum with a unique life strategy, are rich in nucleolar group I introns. We analyzed and compared 75 group I introns at position 516 in the small subunit ...