Spectroscopic investigation of proton bonding at sub-kelvin temperatures.

The proton bond is a pivotal chemical motif in many areas of science and technology. Its quantum chemical description is remarkably challenged by nuclear and charge delocalization effects and the fluxional perturbation that it induces on molecular substrates. This work seeks insights into proton bonding at sub-kelvin temperatures.

Electron Diffusion Length Effect on Direction of Irradiance in Transparent FAPbBr Perovskite Solar Cells.

Transparent photovoltaics for building integration represent a promising approach for renewable energy deployment. These devices require transparent electrodes to manage transmittance and to ensure proper cell operation. In this study, transparent FAPbBr-based perovskite solar cells optimized via a passivation treatment were demonstrated with average visible transmittance values above 60% and light utilization efficiencies up to 5.

NiO Passivation in Perovskite Solar Cells: From Surface Reactivity to Device Performance.

Nonstoichiometric nickel oxide (NiO) is one of the very few metal oxides successfully used as hole extraction layer in p-i-n type perovskite solar cells (PSCs). Its favorable optoelectronic properties and facile large-scale preparation methods are potentially relevant for future commercialization of PSCs, though currently low operational stability of PSCs is reported when a NiO hole extraction layer is used in direct contact with the perovskite absorber. Poorly understood degradation reactions at this interface are seen as cause for the inferior stability, and a variety of interface passivation approaches have been shown to be effective in improving the overall solar cell performance.

Computer simulation study of nutrient-driven bacterial biofilm stratification.

Here, employing computer simulation tools, we present a study on the development of a bacterial biofilm from a single starter cell on a flat inert surface overlaid by an aqueous solution containing nutrients. In our simulations, surface colonization involves an initial stage of two-dimensional cell proliferation to eventually transition to three-dimensional growth leading to the formation of biofilm colonies with characteristic three-dimensional semi-ellipsoids shapes. Thus, we have introduced the influence of the nutrient concentration on bacterial growth, and calculated the cell growth rate as a function of nutrient uptake, which in turn depends on local nutrient concentration in the vicinity of each bacterial cell.

The dual nature of metal halide perovskites.

Metal halide perovskites have brought about a disruptive shift in the field of third-generation photovoltaics. Their potential as remarkably efficient solar cell absorbers was first demonstrated in the beginning of the 2010s. However, right from their inception, persistent challenges have impeded the smooth adoption of this technology in the industry.

Halogen-Decorated Metal-Organic Frameworks for Efficient and Selective CO Capture, Separation, and Chemical Fixation with Epoxides under Mild Conditions.

In the present work, three novel halogen-appended cadmium(II) metal-organic frameworks [Cd(L1)(4,4'-Bipy)]·4(DMF) (), [Cd(L2)(4,4'-Bipy)]·3(DMF) (), and [Cd(L3)(4,4'-Bipy)]·2(DMF) () [where L1 = 5-{(4-bromobenzyl)amino}isophthalate; L2 = 5-{(4-chlorobenzyl)amino}isophthalate; L3 = 5-{(4-fluorobenzyl)amino}isophthalate; 4,4'-Bipy = 4,4'-bipyridine; and DMF = ,'-dimethylformamide] have been synthesized under solvothermal conditions and characterized by various analytical techniques. The single-crystal X-ray diffraction analysis demonstrated that all the MOFs feature a similar type of three-dimensional structure having a binuclear [Cd(COO)(N)] secondary building block unit. Moreover, MOFs and contain one-dimensional channels along the -axis, whereas MOF possesses a 1D channel along the -axis.

Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups.

Ammonium and carboxylic moieties play a central role in proton-mediated processes of molecular recognition, charge transfer or chemical change in (bio)materials. Whereas both chemical groups constitute acid-base pairs in organic salt-bridge structures, they may as well host excess protons in acidic environments. The binding of excess protons often precedes proton transfer reactions and it is therefore of fundamental interest, though challenging from a quantum chemical perspective.

Correlated proton dynamics in hydrogen bonding networks: the benchmark case of 3-hydroxyglutaric acid.

Proton and hydrogen-bonded networks sustain a broad range of structural and charge transfer processes in supramolecular materials. The modelling of proton dynamics is however challenging and demands insights from prototypical benchmark systems. The intramolecular H-bonding networks induced by either protonation or deprotonation of 3-hydroxyglutaric acid provide intriguing case studies of correlated proton dynamics.

Wetting of a Hydrophobic Surface: Far-IR Action Spectroscopy and Dynamics of Microhydrated Naphthalene.

The interaction of water and polycyclic aromatic hydrocarbons is of fundamental importance in areas as diverse as materials science and atmospheric and interstellar chemistry. The interplay between hydrogen bonding and dipole-π interactions results in subtle dynamics that are challenging to describe from first principles. Here, we employ far-IR action vibrational spectroscopy with the infrared free-electron laser FELIX to investigate naphthalene with one to three water molecules.