Notes

Deadly an infection with enterocolitis from methicillin-resistant Staphylococcus aureus along with the ongoing value of lifestyle from the time regarding molecular diagnostics.
Extending the bandwidth of triplet excited-state absorption in transition-metal complexes is appealing for developing broadband reverse saturable absorbers. Targeting this goal, five bis-terdentate iridium(III) complexes (Ir1-Ir5) bearing trans-bis-cyclometalating (C^N^C) and 4'-R-2,2'6',2″-terpyridine (4'-R-tpy) ligands were synthesized. The effects of the structural variation in cyclometalating ligands and substituents at the tpy ligand on the photophysics of these complexes have been systematically explored using spectroscopic methods (i.e., UV-vis absorption, emission, and transient absorption spectroscopy) and time-dependent density functional theory (TDDFT) calculations. this website All complexes exhibited intensely structured 1π,π* absorption bands at Ir3. The RSA trend corresponded well with the strength of the excited-state and ground-state absorption differences (ΔOD) at 532 nm for these complexes.Thermally activated photophysical processes are ubiquitous in numerous organic and metal-organic molecules, leading to chromophores with excited-state properties that can be considered an equilibrium mixture of the available low-lying states. Relative populations of the equilibrated states are governed by temperature. Such molecules have been devised as high quantum yield emitters in modern organic light-emitting diode technology and for deterministic excited-state lifetime control to enhance chemical reactivity in solar energy conversion and photocatalytic schemes. The recent discovery of thermally activated photophysics at CdSe nanocrystal-molecule interfaces enables a new paradigm wherein molecule-quantum dot constructs are used to systematically generate material with predetermined photophysical response and excited-state properties. Semiconductor nanomaterials feature size-tunable energy level engineering, which considerably expands the purview of thermally activated photophysics beyond what is possible using only molecules. This Perspective is intended to provide a nonexhaustive overview of the advances that led to the integration of semiconductor quantum dots in thermally activated delayed photoluminescence (TADPL) schemes and to identify important challenges moving into the future. The initial establishment of excited-state lifetime extension utilizing triplet-triplet excited-state equilibria is detailed. Next, advances involving the rational design of molecules composed of both metal-containing and organic-based chromophores that produce the desired TADPL are described. Finally, the recent introduction of semiconductor nanomaterials into hybrid TADPL constructs is discussed, paving the way toward the realization of fine-tuned deterministic control of excited-state decay. It is envisioned that libraries of synthetically facile composites will be broadly deployed as photosensitizers and light emitters for numerous synthetic and optoelectronic applications in the near future.In this Review, we highlight well-described and emerging polyanions, and the way these molecules can be targeted in the design of potential therapeutics (synthetic and biologics) with applications in thrombosis and hemostasis. It is important to strike a balance between bleeding and clotting. In thrombosis, unwanted blood clots are formed in the lumen of a blood vessel, obstructing the flow of blood through the circulatory system. Over many years of research, several polyanionic biopolymers that can either impede (anticoagulant) or promote (procoagulant) blood clotting have been identified. Mediators impeding blood clotting, including polyanionic polysaccharides such as heparins and heparin mimics, are widely used as antithrombotics, although they impart adverse complications such as bleeding. Emerging synthetic polycations and well-described cationic proteins that are specifically designed to neutralize the biological activity of heparins to prevent bleeding complications are discussed. On the other hand, there is growing evidence that several polyanions bear a procoagulant nature in blood; polyphosphate (polyP), neutrophil extracellular traps (NETs), extracellular RNA, and cell-free DNA are shown to promote blood clotting. Recent research highlights the use of polycations and enzymes that either inhibit or cleave these procoagulant polyanions and demonstrates the proof-of-concept design of new antithrombotics without bleeding side effects. Additional studies have shown that some of these procoagulant polyanions can be used as a hemostat to prevent bleeding in an emergency. There are significant opportunities for chemists in the design of new inhibitors and agents with improved selectivity toward these biological polyanions, furthering the development of novel therapeutics.Liquid fouling can reduce the functionality of critical engineering surfaces. Recent studies have shown that minimizing contact angle hysteresis is a promising strategy for achieving omniphobic (all-liquid repellent) properties, thereby inhibiting fouling. Prior omniphobic films can repel a broad range of liquids, but the applicability of these coatings has always been limited to silicon wafers or smooth glass. Here we develop a facile procedure to generate an omniphobic coating on any surface, including metals, paper, ceramics, etc. The coating involves depositing an ultrasmooth, silicon wafer-like silica layer and then treating this layer with a highly reactive chlorosilane, which grafts polydimethylsiloxane chains onto the surface. Negligible contact angle hysteresis (≤1°) for various liquids, including ultralow surface tension oils, alcohols, and fluoro-solvents, was achieved on many different substrates regardless of their initial roughness or chemistry. In fact, the contact angle hysteresis was so low we were forced to propose an alternate measurement technique, using tilt angles, that reduced the inherent errors associated with traditional contact angle goniometry. The coating's durability was characterized and, when it was damaged, could be repeatedly repaired, fully restoring the omniphobic properties to their initial state.Free energies as a function of a selected set of collective variables are commonly computed in molecular simulation and of significant value in understanding and engineering molecular behavior. These free energy surfaces are most commonly estimated using variants of histogramming techniques, but such approaches obscure two important facets of these functions. First, the empirical observations along the collective variable are defined by an ensemble of discrete observations, and the coarsening of these observations into a histogram bin incurs unnecessary loss of information. Second, the free energy surface is itself almost always a continuous function, and its representation by a histogram introduces inherent approximations due to the discretization. In this study, we relate the observed discrete observations from biased simulations to the inferred underlying continuous probability distribution over the collective variables and derive histogram-free techniques for estimating this free energy surface. We reformulate free energy surface estimation as minimization of a Kullback-Leibler divergence between a continuous trial function and the discrete empirical distribution and show that this is equivalent to likelihood maximization of a trial function given a set of sampled data.
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