Modelling nitrogen dioxide dispersion in urban street canyons through sensor-based emission assessment.

This study assesses the performance of the ADMS-Urban dispersion model in estimating 1-h mean nitrogen dioxide (NO) concentrations within the street canyons of Prague. While traditional air quality modeling that relies on sparse data from localized monitoring stations, this approach pioneers the integration of traffic, background, and rooftop sensor network, to archive a more granular validation of model outputs. The results demonstrate robust model performance, with FAC2 values ranging from 0.

Metal-Organic Framework (MOF)-Based Catalysts for Sustainable Energy Technologies: A Review.

The demand for sustainable energy technologies is high due to the depletion and risks linked to fossil fuel usage. Diverse energy technologies, such as regenerative fuel cells, zinc-air batteries, and comprehensive water-splitting devices, possess significant potential for the advancement of green energy. MOFs hold a prominent position among the various kinds of materials utilized in renewable energy technologies.

Sensitivity of peptide conformational dynamics in carbon nanotubes to directional mechanical forces.

In living organisms, proteins and peptides are often under the influence of mechanical forces, especially in confined spaces such as membrane channels, the ribosome exit tunnel, or the proteasome gate. Due to the directional nature of proteins as polymers with distinct ends, forces have the potential to influence protein conformational dynamics in a direction-dependent manner. In this study, we employed force-probe molecular dynamics simulations to investigate the impact of pulling a peptide through a confined environment pushing it in the same direction.

Effects of Roller Compaction on Dissolution of Granules and Tablets Captured in the Development of Two Real Pharmaceutical Formulations.

Roller compaction is often utilized as the first step to improve flow properties and homogeneity of pharmaceutical mixtures. Since the dry granulation process is less complicated than its counterparts in the industry, it is possible to perform screening experiments readily to investigate granulate quality for further operations. In this study, the aim of the investigation focused on the effect of roller compaction on the dissolution of granules and tablets of two pharmaceutical formulations that contain APIs of different biopharmaceutical classification.

Uptake of pesticide residues from feed by Jamaican field crickets (Gryllus assimilis) and yellow mealworms (Tenebrio molitor).

The uptake of five pesticide residues (azoxystrobin, difenoconazole, fluazifop-P, pirimicarb, and tebuconazole) from contaminated carrots by Jamaican field crickets (Gryllus assimilis) and yellow mealworms (Tenebrio molitor) was investigated. Residues of fluazifop-P and tebuconazole were taken up by both species of insects. Long-term intake of carrots with incurred pesticide residues resulted in the formation of conjugated or bound residues in both insect species.

Salty crackers enriched with cricket () powder: a comprehensive quality and safety assessment study.

The formation of acrylamide was investigated in salty crackers enriched with cricket powder () since its addition increases the free asparagine content. Cricket powder additions (5, 10, 15 %) were tested on crackers prepared with white wheat flour or whole grain wheat flour, baked for 25, 35 and 45 min at 180 °C. Additionally, chloropropandiols (2- and 3-MCPD) fatty acid esters and glycidol fatty acid esters were investigated.

On-Site and Remote Sensing Assessment of Water Pollution in the Sokolov Coal Basin, Czech Republic.

Effective water pollution assessment is essential for promoting sustainable development, especially in mining regions, where water resources are frequently degraded. Unmanned Aerial Vehicles (UAVs) and satellite imagery offer valuable tools for monitoring and evaluating surface water quality. This study aimed to compare the results of on-site water sampling with data obtained from multispectral images captured by UAVs and Sentinel-2 satellites, while also identifying the limitations of these methods.

Trisubstituted Alkenes as Valuable Building Blocks.

The stereoselective synthesis of trisubstituted alkenes has become a key topic in modern organic chemistry. At the same time, trisubstituted alkenes also serve as valuable starting materials for a wide range of transformations. However, it remains unclear to what extent these alkenes are utilized in comparison to their mono- and disubstituted counterparts.

Copper-PLLA-Based Biopolymer Wrinkle Structures for Enhanced Antibacterial Activity.

The increasing prevalence of antibiotic-resistant bacteria has intensified the need for innovative antibacterial surfaces, particularly in biomedical applications. Traditional approaches often rely on chemical agents alone, which may lead to diminishing efficacy over time. To address this, we investigated the development of a novel antibacterial surface by combining the inherent antimicrobial properties of copper with an engineered surface topography on a biopolymer matrix.

Detection and Quantification of House Crickets () in the Gut of Yellow Mealworm () Larvae Fed Diets Containing Cricket Flour: A Comparison of qPCR and ddPCR Sensitivity.

Due to their nutritional value and sustainability, edible insect-based foods are gaining popularity in Europe. Their use is regulated by EU legislation, which defines authorised species and sets labelling requirements. Molecular tools are being developed to authenticate such products.

Special Issue "Molecular Structure, Electronic, and Vibrational Spectra Theoretical Calculations in Materials Sciences".

The dialectic of the development of science is expressed in the fact that today's experiments must give way to tomorrow's theory, which makes these experiments unnecessary, but which, in turn, must give way to a new, more accurate experiment the day after tomorrow, and so on along the path of progress [...

Ultrafast transient s-SNOM nanoscopic measurement of charge transfer between a ruthenium complex and a MoS monolayer.

We studied exciton diffusion and charge transfer between a metal-organic complex and a MoS monolayer using transient s-SNOM nanoscopy. Measuring vibrational ground state bleach dynamics, we found an exciton diffusion rate of ∼8 × 10 cm s. Nanoscale resolution avoids spatial averaging errors, offering insights for optimizing excitonic processes in light-harvesting devices.

Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis.

This study investigates venetoclax solvates and their nonsolvated forms through desolvation. Seven solvates were prepared and their structures solved from single-crystal X-ray diffraction data. Among these, two are cavity solvates while the remaining five are channel solvates, with three being isomorphous.

Biodegradable Zn-0.8Mg-0.2Sr alloy as an internal fixation material exhibits controlled degradation with enhanced osteogenesis.

Zinc (Zn) and its alloys are promising candidates for biodegradable metals in medical applications. However, their clinical use in internal fixation is hindered by low mechanical strength, uncontrolled corrosion, and insufficient bioactivity. To address these issues, we developed an extruded Zn-0.

Unlocking the resorption potential of cannabidiolic acid: A comprehensive in vitro and in vivo bioavailability study.

Phytocannabinoids, unique secondary metabolites of the plant Cannabis sativa L., are characterised by a wide spectrum of pharmacological activities and their use in medicine and food industry has increased exponentially in recent years. In this study, the bioavailability of 10 representatives of neutral cannabinoids and cannabinoid acids was evaluated using an in vitro model of Caco-2 cells, as well as in vivo using an inbred mouse model.

Sequence-Dependent Shape and Stiffness of DNA and RNA Double Helices: Hexanucleotide Scale and Beyond.

The structure and deformability of double-stranded DNA and RNA depend on the sequence of bases, affecting biological processes and nanostructure design, but this dependence is incompletely understood. Here we present mechanical properties of DNA and RNA duplexes inferred from atomic-resolution, explicit-solvent molecular dynamics (MD) simulations of 107 DNA and 107 RNA oligomers containing all hexanucleotide sequences. In addition to the level of rigid bases, minor and major grooves, we probe the length and sequence dependence of global material constants such as persistence lengths, stretching and twisting rigidities.

Redox-innocent scandium(III) as the sole catalyst in visible light photooxidations.

In recent years, the catalytic activity of scandium triflate Sc(OTf) has attracted significant attention due to its robust Lewis acidity and the oxophilicity of Sc. These features have led to impressive progress in developing diverse organic reactions, including C-C bond formation. The Sc also facilitates single electron transfer in photoinduced reactions either by coordination to an organophotoredox catalyst, which modifies its redox reactivity, or by the formation of a scandium-superoxide anion complex after electron transfer from a light-absorbing redox-active compound.

Microwave MIMO E-Nose for Wireless Communication and Selective Detection of VOC Mixtures with Concentration Estimation.

We present the first dual-functional microwave electronic nose (E-nose) that enables wireless communication, VOC mixture detection, and reliable concentration estimation, designed for seamless integration with wireless sensor networks. The proposed E-nose features multiple-input multiple-output (MIMO) antenna system functionalized with molecularly imprinted polymer (MIP) and multiwalled carbon nanotube-based sensing materials for the selective detection of individual or mixed volatile organic compounds (VOCs). We addressed several novel challenges such as managing cross-reactivity under electromagnetic interference with wideband decoupling, employing a dual-branch neural network (NN) with feature prioritization and transducer behavior insights, and optimizing sensor placement for spatial isolation in a compact design.

Strong and Tough Poly(2-Isopropenyl-2-Oxazoline) Hydrogels with Terpyridine as Dual Orthogonal Covalent and Non-Covalent Crosslinker.

Developing simple and efficient methods to mechanically reinforce single-network hydrogels for practical applications remains an important challenge. This study presents a strategy for preparing poly(2-isopropenyl-2-oxazoline) (PiPOx) hydrogels using a dicarboxylic acid functionalized terpyridine (TPy) dual orthogonal crosslinker that acts as both a permanent covalent crosslinker and a dynamic non-covalent crosslinker upon metal complexation. In this dual orthogonal crosslinking approach, PiPOx is first crosslinked with the dicarboxylic acid functionalized TPy in DMSO to form a stable covalent network, followed by solvent exchange to water, drying and the introduction of reversible coordination bonds through swelling in an aqueous zinc(II) ion solution.

Triazole-Based Radioligands for PET of P2XR: Syntheses, Conformational Studies, and Preliminary Autoradiographic Evaluation of .

The P2X receptor is an emerging target for molecular imaging of inflammation in the brain and peripheral tissues. In this work, we focus on five triazole-based ligands with high affinity and selectivity for P2X receptors (, , , , and ), which are amenable to autoradiography and positron emission tomography (PET) imaging. We studied the phenomenon of conformational and rotational changes of these molecules by NMR and calculations.

Estimation of Covid-19 lungs damage based on computer tomography images analysis.

Modern treatment is based on reproducible quantitative analysis of available data. The Covid-19 pandemic did accelerate development and research in several multidisciplinary areas. One of them is the use of software tools for faster and reproducible patient data evaluation.

Antimicrobial and Antifungal Activities of Proline-Based 2,5-Diketopiperazines Occurring in Food and Beverages and Their Synergism with Lactic Acid.

2,5-Diketopiperazines (2,5-DKPs), naturally occurring in food and beverages, have demonstrated notable antimicrobial properties. However, their synergism with other secondary metabolites in real food matrices remains largely unexplored. In our study, a group of microbially produced 2,5-DKPs, including proline-based dilactams (Pro-DKPs), was synthesized and evaluated for their efficacy against common foodborne pathogens: CCM 4516, CCM 4517, CCM 1961, DBM 4062, CCM 8189, and DMF 0109.

Machine learning pipeline with custom grid search for colorectal Raman spectroscopy data.

Colorectal cancer remains a major health burden, and its early detection is crucial for effective treatment. This study investigates the use of a handheld Raman spectrometer in combination with machine learning to classify colorectal tissue samples collected during colonoscopy. A dataset of 330 spectra from 155 participants was preprocessed using a standardized pipeline, and multiple classification models were trained to distinguish between healthy and pathological tissue.

Hybridization Directionality Governs the Interaction Strength between MoS and Metals.

Gold-assisted exfoliation has emerged as an effective method for producing large-area monolayers of two-dimensional materials, yet its underlying mechanism remains poorly understood. While other metals also hold promise for facilitating large-area exfoliation, their practical application is hindered by oxidation in air. To address this, we fabricate heterostructures of monolayer MoS with polycrystalline gold, silver, copper, palladium, cobalt, and nickel via direct mechanical exfoliation of bulk molybdenite under controlled atmospheric conditions.

Complete wetting and drying at sinusoidal walls.

We investigate complete wetting and drying at sinusoidally corrugated solid walls, focusing on the effects of wall geometry and interaction range. Two distinct interaction models are considered: one incorporating only short-ranged (SR) forces (applied to drying), and another including long-ranged (LR) van der Waals interactions (applied to wetting). The SR model is analyzed within the framework of nonlocal Hamiltonian theory by Parry et al.