Use of wastewater from passenger ships to assess the movement of COVID-19 and other pathogenic viruses across maritime international boundaries.

Objective: The worldwide spread of SARS-CoV-2 and the resulting COVID-19 pandemic has been driven by international travel. This has led to the desire to develop surveillance approaches which can estimate the rate of import of pathogenic organisms across international borders. The aim of this study was to investigate the use of wastewater-based approaches for the surveillance of viral pathogens on commercial short-haul (3.

Controlling the action of chlorine radical: from lab to environment.

The strength of Bz-Cl˙ complexation has been explored using density functional theory (DFT) calculations, including dispersion-corrected (DFT-D) calculations. Of the methods tested, the ωB97X-D method seems the best performing, along with the previously tested MPW1K method. The effect of substituent (X = NO(2), F, Cl, Br, H, CH(3), OCH(3), OH, NH(2) and N(CH(3))(2)) on the stabilities of the Ar-Cl˙π-like intermediates show a good correlation with the linear free energy relationships used experimentally, but this is not the case for Ar-Cl˙σ-complexes, suggesting the transition state of abstraction as being π-like in nature.

Chlorine--benzene complexes--the reliability of density functionals for non-covalent radical complexes.

The structure of the chlorine atom-benzene complex has been a topic of significant controversy for more than 50 years. We have reexamined the structure of this complex with new density functional methods especially designed for non-covalent complexes, and compared the structures and energetics to those obtained using standard DFT and high accuracy composite methods. We find that the popular B3LYP functional fails to identify stationary points revealed by other functionals, and that the eta(1)-sigma complex appears to be more stable than the eta(1)-pi complex, contrary to other recent work, highlighting the careful selection of methods required in non-covalent radical systems.