In Silico Screening of CO-Dipeptide Interactions for Bioinspired Carbon Capture.

Carbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO concentrations. On an industrial scale, amine-based solvents are extensively employed for CO capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by-products, such as nitrosamines.

Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry.

Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to unique characteristics, which include a high glass transition temperature associated with a rigid backbone. Recent studies have established that the processability and properties of these polymers can be fine-tuned by using targeted substitutions. However, synthesis with different catalysts results in materials with distinct properties, potentially due to the presence of various stereoisomers that are difficult to quantify experimentally.

Ligand engineering of tetra N-heterocyclic carbenes for boosting catalytic aziridination.

A comprehensive computational study on the underlying reactivity of iron tetra-NHC complexes for C + N aziridination catalysis is presented. A library of 18 unique iron tetra-NHC complexes was constructed, and a computational screening was performed on the reaction barriers associated with the rate-determining step (formation of an open chain radical intermediate). Thermodynamic barriers were computed along with a variety of steric and electronic properties, including the percentage of buried volume, orbital energies and ETS-NOCV analysis, which were used to identify key characteristics related to reactivity.