Band Diagram Insights into the Kinetic and Thermodynamic Engineering of Tandem Photocatalytic Cells.

In this work, we theoretically investigate the impact of kinetic and thermodynamic properties on the performance of photocatalytic cells operating in an unassisted tandem configuration, including electron affinity and ionization energies, recombination rates, and reaction rates. To this end, we present general rules and metrics for identifying and isolating the origin of an observed shift in the onset potential at either the photoanode or the photocathode of these devices. The correlation between kinetic and thermodynamic shifts in the onset potential is demonstrated through the use of band diagrams and key comparable features within readily accessible characterization tools: current-voltage plots are taken both under illumination and in the dark and further coupled with Mott-Schottky plots.

On the application of Marcus-Hush theory to small polaron chemical dynamics in oxides: its relationship to the Holstein model and the importance of lattice-orbital symmetries.

The chemical dynamics of small polaron hopping within oxides is often interpreted through two-site variations on Marcus-Hush theory, while from a physics perspective small polaron hopping is more often approached from Holstein's solid-state formalism. Here we seek to provide a chemically oriented viewpoint, focusing on small polaron hopping in oxides, concerning these two phenomenological frameworks by employing both tight-binding modelling and first-principles calculations. First, within a semiclassical approach the Marcus-Hush relations are overviewed as a two-site reduction of Holstein's model.

Effects of simulation-based cardiopulmonary and respiratory case training experiences on interprofessional teamwork: A systematic review.

Objective: Simulation exercises are meant to provide an opportunity for health care workers to improve teamwork and develop clinical skills, among other goals. The objective of this systematic review was to determine whether simulated interdisciplinary activities in the health care or clinical setting improve interprofessional collaboration within health care teams that include respiratory therapists.

Methods: A systematic literature search of PubMed, EMBASE and CINAHL was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-analyses reporting guideline to find relevant articles using both MeSH terms and free text.

First-principles redox energy estimates under the condition of satisfying the general form of Koopmans' theorem: An atomistic study of aqueous iron.

In this work, we explore the relative accuracy to which a hybrid functional, in the context of density functional theory, may predict redox properties under the constraint of satisfying the general form of Koopmans' theorem. Taking aqueous iron as our model system within the framework of first-principles molecular dynamics, direct comparison between computed single-particle energies and experimental ionization data is assessed by both (1) tuning the degree of hybrid exchange, to satisfy the general form of Koopmans' theorem, and (2) ensuring the application of finite-size corrections. These finite-size corrections are benchmarked through classical molecular dynamics calculations, extended to large atomic ensembles, for which good convergence is obtained in the large supercell limit.

Maternal separation in childhood and hair cortisol concentrations in late adulthood.

Background: Parent-child separation has been shown to increase the risk of a range of mental and physical health conditions later in life. Hypothalamic-pituitary-adrenal (HPA) axis dysregulation may help to explain this association. However, few studies have examined the effect of maternal separation on cortisol in late adulthood.