Biosensing Technologies for Detecting in Environmental Samples: A Systematic Review.

The detection of in environmental samples, such as water, is crucial for public health monitoring and outbreak prevention. Although effective, traditional detection methods, including culture-based techniques and polymerase chain reaction, have limitations such as long processing times, trained operators, and the need for specialized laboratory equipment. Biosensing technologies offer a promising alternative due to their rapid, sensitive, cost-effectiveness, and on-site detection capabilities.

Innovative Approach for Human Semen Quality Assessment Based on Volatilomics.

The volatilome profile of some biofluids (blood, urine, and human semen) identified by Solid-Phase Microextraction-Gas Chromatography/Mass Spectrometry (SPME-GC/MS) and collected from young men living in two high-pollution areas in Italy, i.e., Land of Fires and Valley of Sacco River, have been coupled to sperm parameters obtained by spermiogram analysis to build general multiple regression models.

Aluminum Nitride Thin Film Piezoelectric Pressure Sensor for Respiratory Rate Detection.

In this study, we propose a low-cost piezoelectric flexible pressure sensor fabricated on Kapton (™ ) substrate by using aluminum nitride (AlN) thin film, designed for the monitoring of the respiration rate for a fast detection of respiratory anomalies. The device was characterized in the range of 15-30 breaths per minute (bpm), to simulate moderate difficult breathing, borderline normal breathing, and normal spontaneous breathing. These three breathing typologies were artificially reproduced by setting the expiratory to inspiratory ratios (E:I) at 1:1, 2:1, 3:1.

Coupled Micromachined Magnetic Resonators for Microwave Signal Processing.

In this paper, the theory, micromachining technology, and experimental results of the coupling of integrated magnetic film-based resonators for microwave signal filtering are presented. This is an extended contribution to the field of magnetostatic wave coupled resonators, including details about the technological results, circuit theory, and perspective applications for tunable integrated coupled magnetic resonators. An analytical approach using the magnetostatic wave approximation is used to derive the coupling coefficient between adjacent resonators coupled by the electromagnetic field decaying outside the resonators.

Interface Properties of MoS van der Waals Heterojunctions with GaN.

The combination of the unique physical properties of molybdenum disulfide (MoS) with those of gallium nitride (GaN) and related group-III nitride semiconductors have recently attracted increasing scientific interest for the realization of innovative electronic and optoelectronic devices. A deep understanding of MoS/GaN interface properties represents the key to properly tailor the electronic and optical behavior of devices based on this heterostructure. In this study, monolayer (1L) MoS was grown on GaN-on-sapphire substrates by chemical vapor deposition (CVD) at 700 °C.

Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas.

The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being, in principle, exact not only in the weak-interaction limit, where it recovers the second-order Görling-Levy perturbation term, but also in the strong-interaction limit that is described by the strictly correlated electron approach. In this work, we construct a genISI functional made accurate for the uniform electron gas, a solid-state physics paradigm that is a very difficult test for ISI-like correlation functionals. We assess the genISI functional for various jellium spheres with the number of electrons Z ≤ 912 and for the non-relativistic noble atoms with Z ≤ 290.

MEMS-Switched Triangular and U-Shaped Band-Stop Resonators for K-Band Operation.

Triangular resonators re-shaped into Sierpinski geometry and U-shaped resonators were designed, linking them with single-pole-double-through (SPDT) RF MEMS switches to provide frequency tuning for potential applications in the K-Band. Prototypes of band-stop narrowband filters working around 20 GHz and 26 GHz, interesting for RADAR and satellite communications, were studied in a coplanar waveguide (CPW) configuration, and the tuning was obtained by switching between two paths of the devices loaded with different resonators. As a result, dual-band operation or fine-tuning could be obtained depending on the choice of the resonator, acting as a building block.

Density functional applications of jellium with a local gap model correlation energy functional.

We develop a realistic density functional approximation for the local gap, which is based on a semilocal indicator that shows good screening properties. The local band model has remarkable density scaling behaviors and works properly for the helium isoelectronic series for the atoms of the Periodic Table, as well as for the non-relativistic noble atom series (up to 2022 e-). Due to these desirable properties, we implement the local gap model in the jellium-with-gap correlation energy, developing the local-density-approximation-with-gap correlation functional (named LDAg) that correctly gives correlation energies of atoms comparable with the LDA ones but shows an improvement for ionization potential of atoms and molecules.

Regularized and Opposite Spin-Scaled Functionals from Møller-Plesset Adiabatic Connection─Higher Accuracy at Lower Cost.

Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation energies by combining an interpolation along the Møller-Plesset adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields κ-SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies.

TURBOMOLE: Today and Tomorrow.

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light-matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE's functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches.

Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules.

We report a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) with hybrid density functionals that can accurately reproduce excitation energies and absorption spectra from TDDFT while reducing cost by about 2 orders of magnitude. Our method, dubbed TDDFT-ris, employs the resolution-of-the-identity technique with just one -type auxiliary basis function per atom for the linear response operator, where the Gaussian exponents are parametrized across the periodic table using tabulated atomic radii with a single global scaling factor. By tuning on a small test set, we determine a single functional-independent scale factor that balances errors in excitation energies and absorption spectra.

Extending density functional theory with near chemical accuracy beyond pure water.

Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phases, but only when its density is corrected. This is a crucial step toward first-principles biosimulations.

A Low Temperature Growth of CuO Thin Films as Hole Transporting Material for Perovskite Solar Cells.

Copper oxide thin films have been successfully synthesized through a metal-organic chemical vapor deposition (MOCVD) approach starting from the copper bis(2,2,6,6-tetramethyl-3,5-heptanedionate), Cu(tmhd), complex. Operative conditions of fabrication strongly affect both the composition and morphologies of the copper oxide thin films. The deposition temperature has been accurately monitored in order to stabilize and to produce, selectively and reproducibly, the two phases of cuprite CuO and/or tenorite CuO.

Role of the Membrane Transport Mechanism in Electrochemical Nitrogen Reduction Experiments.

The electrochemical synthesis of ammonia through the nitrogen reduction reaction (NRR) is receiving much attention, since it is considered a promising alternative to the Haber-Bosch process. In NRR experiments, a Nafion membrane is generally adopted as a separator. However, its use is controversial since ammonia can be trapped in the membrane, to some extent, or even pass through it.

Orbital-free methods for plasmonics: Linear response.

Plasmonic systems, such as metal nanoparticles, are widely used in different areas of application, going from biology to photovoltaics. The modeling of the optical response of such systems is of fundamental importance to analyze their behavior and to design new systems with required properties. When the characteristic sizes/distances reach a few nanometers, nonlocal and spill-out effects become relevant and conventional classical electrodynamics models are no more appropriate.

Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.

Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from the second-order perturbation theory is included, a self-consistent implementation of these functionals is challenging and still absent in the literature. In this work, we fill this gap by presenting a fully self-consistent-field (SCF) implementation of some popular ACM functionals.

Facile high-yield synthesis and purification of lysine-modified graphene oxide for enhanced drinking water purification.

Lysine-covalently modified graphene oxide (GO-Lys) was prepared by an innovative procedure. Lysine brushes promote enhanced adsorption of bisphenol A, benzophenone-4 and carbamazepine contaminants from tap water, with a removal capacity beyond the state of the art.

A Two-Dimensional Superconducting Electron Gas in Freestanding LaAlO/SrTiO Micromembranes.

Freestanding oxide membranes constitute an intriguing material platform for new functionalities and allow integration of oxide electronics with technologically important platforms such as silicon. Sambri et al. recently reported a method to fabricate freestanding LaAlO/SrTiO (LAO/STO) membranes by spalling of strained heterostructures.

Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transport.

Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics.

Spontaneous Coassembly of the Protein Terthiophene into Fluorescent Electroactive Microfibers in 2D and 3D Cell Cultures.

Protein-based microfibers are biomaterials of paramount importance in materials science, nanotechnology, and medicine. Here we describe the spontaneous in situ formation and secretion of nanostructured protein microfibers in 2D and 3D cell cultures of 3T3 fibroblasts and B104 neuroblastoma cells upon treatment with a micromolar solution of either unmodified terthiophene or terthiophene modified by mono-oxygenation (thiophene → thiophene -oxide) or dioxygenation (thiophene → thiophene ,-dioxide) of the inner ring. We demonstrate via metabolic cytotoxicity tests that modification to the -oxide leads to a severe drop in cell viability.

Improving Results by Improving Densities: Density-Corrected Density Functional Theory.

Density functional theory (DFT) calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation to the unknown exchange-correlation energy, which is then used self-consistently in the Kohn-Sham scheme to produce an approximate energy from an approximate density. Density-corrected DFT is simply the study of the relative contributions to the total energy error.

A novel human biomonitoring study by semiconductor gas sensors in Exposomics: investigation of health risk in contaminated sites.

Two areas in central-southern Italy Land of Fires in Campania and Valley of Sacco river in Lazio are known to be contaminated sites, the first due to illegal fly-tipping and toxic fires, and the second due to an intensive industrial exploitation done by no-scruple companies and crooked public administration offices with dramatic consequences for environment and resident people. The work is intended to contribute to Human BioMonitoring (HBM) studies conducted in these areas on healthy young male population by a semiconductor gas sensor array trained by SPME-GC/MS. Human semen, blood and urine were investigated.

Ambient Pressure Chemical Vapor Deposition of Flat and Vertically Aligned MoS Nanosheets.

Molybdenum disulfide (MoS) got tremendous attention due to its atomically thin body, rich physics, and high carrier mobility. The controlled synthesis of large area and high crystalline monolayer MoS nanosheets on diverse substrates remains a challenge for potential practical applications. Synthesizing different structured MoS nanosheets with horizontal and vertical orientations with respect to the substrate surface would bring a configurational versatility with benefit for numerous applications, including nanoelectronics, optoelectronics, and energy technologies.