Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism.

We analyze the structures of the low-spin (LS) ground state and the high-spin (HS) lowest excited state of the iron-(II)-tris bipyridine complex ([Fe(bpy)]) using density functional theory PBE methods, modeling the solvent interactions with conductor-like polarizable continuum model. These calculations are globally benchmarked against a wide range of experimental observables that include ultraviolet-visible linear absorption and circular dichroism (CD) spectra and Fe K-edge x-ray absorption near edge spectra (XANES). The calculations confirm the already established D geometry of the LS state, as well as a departure from this geometry for the HS state, with the appearance of inequivalent Fe-N bond elongations.

Radiative Cooling Properties of Portlandite and Tobermorite: Two Cementitious Minerals of Great Relevance in Concrete Science and Technology.

Although concrete and cement-based materials are the most engineered materials employed by mankind, their potential for use in daytime radiative cooling applications has yet to be fully explored. Due to its complex structure, which is composed of multiple phases and textural details, fine-tuning of concrete is impossible without first analyzing its most important ingredients. Here, the radiative cooling properties of Portlandite (Ca(OH)) and Tobermorite (CaSiO(OH)·4HO) are studied due to their crucial relevance in cement and concrete science and technology.

Voronoi Tessellation as a Tool for Predicting the Formation of Deep Eutectic Solvents.

Deep eutectic solvents (DESs) have attracted increasing attention in recent years due to their broad applicability in different fields, but their computer-aided discovery, which avoids a time-consuming trial-and-error investigation, is still lagging. In this paper, a set of nine DESs, composed of choline chloride as a hydrogen-bond acceptor and nine functionalized phenols as hydrogen bond donors, is simulated by using classical molecular dynamics to investigate the possible formation of a DES. The tool of the Voronoi tessellation analysis is employed for producing an intuitive and straightforward representation of the degree of mixing between the different components of the solutions, therefore permitting the definition of a metric quantifying the propensity of the components to produce a uniform solution.

Nanoscale Surface-Enhanced Raman Spectroscopy Investigation of a Polyphenol-Based Plasmonic Nanovector.

The demand for next-generation multifunctional nanovectors, combining therapeutic effects with specific cellular targeting, has significantly grown during the last few years, pursuing less invasive therapy strategies. Polyphenol-conjugated silver nanoparticles (AgNPs) appear as potential multifunctional nanovectors, integrating the biorecognition capability and the antioxidant power of polyphenols, the antimicrobial activity of silver, and the drug delivery capability of NPs. We present a spectroscopic and microscopic investigation on polyphenol-synthesized AgNPs, selecting caffeic acid (CA) and catechol (CT) as model polyphenols and using them as reducing agents for the AgNP green synthesis, both in the presence and in the absence of a capping agent.

Cementitious materials as promising radiative coolers for solar cells.

Nowadays, radiative coolers are extensively investigated for the thermal management of solar cells with the aim of improving their performance and lifetime. Current solutions rely on meta-materials with scarce elements or complex fabrication processes, or organic polymers possibly affected by UV degradation. Here, the potential of innovative cement-based solutions as a more sustainable and cost-effective alternative is reported.