Insights on Selenium and Tellurium Diaryldichalcogenides: A Benchmark DFT Study

Selenium based diaryl dichalcogenides are compounds that are receiving attention in organic synthesis as eco-friendly oxidation agents as well as in pharmaceutical chemistry, where, together with tellurium-based derivatives, are appealing drugs mainly for their antioxidant properties. A benchmark study to establish optimal density functional theory (DFT) methods for the description of their molecular and electronic structure as well as for their energetics is presented here. Structural features, such as the orientation of the phenyl rings, as well as energetic aspects, i.e., the chalcogen-chalcogen bond strength, are discussed, with the aim of applying the novel insights to quantum mechanics-based investigations of their reactivity and to facilitate drug design

Measurements and data science, in ICT for Smart Water Systems: Concepts, Methods and Technology:Satellite Remote Sensing of Soil Moisture for Hydrological Applications: A Review of Issues to Be Solved

Accurate soil moisture indicator is critically important for hydrological applications such as water resource management and hydrological modelling. Modern satellite remote sensing has shown a huge potential for providing soil moisture measurements at a large scale. However its effective utilisation in the aforementioned areas still needs comprehensive research. This chapter focuses on exploring the advances and potential issues in the current application of satellite soil moisture observations in hydrological modelling. It has been proposed that hydrological application of soil moisture data requires the data relevant to hydrology. In order to meet the requirement, the following two research tasks are suggested: the first is to carry out comprehensive assessments of satellite soil moisture observations for hydrological modelling, not merely based on evaluations against point-based in situ measurements; the second is that a soil moisture product (e.g. soil moisture deficit) directly applicable to hydrological modelling should be developed. Only fully accomplishing these two steps will push forward the utilisation of satellite soil moisture in hydrological modelling to a greater extent