Structural investigation of the complexation between vitamin B12 and per- and polyfluoroalkyl substances: Insights into degradation using density functional theory.

Environmental remediation of per- and polyfluoroalkyl substances (PFAS) has become a significant research topic in recent years due to the fact that these materials are omnipresent, resistant to degradation and thus environmentally persistent. Unfortunately, they have also been shown to cause health concerns. PFAS are widely used in industrial applications and consumer products.

Periodic DFT calculations to compute the attributes of a quantum material: honeycomb ruthenium trichloride.

Quantum spin liquids (QSLs) have become prominent materials of interest in the pursuit of fault-tolerant materials for quantum computing applications. This is due to the fact that these materials are theorized to host an interesting variety of quantum phenomena such as quasi-particles that may behave as anyons as a result of the high entangled nature of the spin states within the systems. Computing the electronic and magnetic properties of these materials is necessary in order to understand the underlying interactions of the materials.

Atomistic insights into the hydrodefluorination of PFAS using silylium catalysts.

Fluorochemicals are a persistent environmental contaminant that require specialized techniques for degradation and capture. In particular, recent attention on per- and poly-fluoroalkyl substances (PFAS) has led to numerous explorations of different techniques for degrading the super-strong C-F bonds found in these fluorochemicals. In this study, we investigated the hydrodefluorination mechanism using silylium-carborane salts for the degradation of PFAS at the density functional theory (DFT) level.

Toward bioinspired polymer adhesives: activation assisted via HOBt for grafting of dopamine onto poly(acrylic acid).

The design of bioinspired polymers has long been an area of intense study, however, applications to the design of concrete admixtures for improved materials performance have been relatively unexplored. In this work, we functionalized poly(acrylic acid) (PAA), a simple analogue to polycarboxylate ether admixtures in concrete, with dopamine to form a catechol-bearing polymer (PAA-g-DA). Synthetic routes using hydroxybenzotriazole (HOBt) as an activating agent were examined for their ability in grafting dopamine to the PAA backbone.

Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron-Sulfur Cluster from the MitoNEET Family of Proteins.

The iron-sulfur cluster located in the recently discovered human mitoNEET protein (and related proteins) is structurally similar to the more well-known ferredoxin and Rieske clusters. Although its biological function is uncertain, the iron-sulfur cluster in mitoNEET has been proposed to undergo proton-coupled electron transfer involving the histidine ligand to the cluster. The cluster is also released from the protein at low pH.

Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron-Sulfur Cluster through (15) N Vibrational Frequency Shifts.

The Rieske [2Fe-2S] cluster is a vital component of many oxidoreductases, including mitochondrial cytochrome bc1; its chloroplast equivalent, cytochrome b6f; one class of dioxygenases; and arsenite oxidase. The Rieske cluster acts as an electron shuttle and its reduction is believed to couple with protonation of one of the cluster's His ligands. In cytochromes bc1 and b6f, for example, the Rieske cluster acts as the first electron acceptor in a modified Q cycle.