Journal of chemical information and modeling
Dec 27, 2025
This study integrates principal component analysis (PCA) with random forest (RF) modeling to present an enhanced machine learning framework for predicting gas-phase vacuum ultraviolet/ultraviolet (VUV/UV) absorption spectra. This method overcomes a s...
A far-ultraviolet/peracetic acid (UV222/PAA) disinfection process was developed in this study to investigate the transformation mechanisms of dissolved organic matter (DOM) in wastewater, via an integrated approach combining comprehensive molecular c...
Sustainable control of microbial pathogens requires alternatives to chemical agents. However, the efficacy of physical methods like Ultraviolet-C (UVC) radiation is often inconsistent due to poorly understood, pathogen-specific resistance mechanisms....
Halonitromethanes (HNMs) were high-toxicity nitrogenous disinfection byproducts generated by amino acids (AAs) during UV/monochloramine (UV/NHCl) disinfection in bromide-containing water. HNM concentrations fell over time, highlighting disinfection t...
Coagulation is one of the most crucial steps in a Drinking Water Treatment Plant (DWTP). The coagulant dose required for the removal of particles and natural organic matter (NOM) is typically determined through jar tests. However, this method is time...
Collagen peptides are ubiquitously applied in food systems for their versatile bioactivities but face constraints from labor-intensive enzymatic screening and zoonotic risks from terrestrial sources. This study developed machine learning (ML) models ...
This study presents a novel approach for real-time gas identification at room temperature. We use UV-modulated Sb-doped SnO sensors combined with machine learning. Our method exclusively employs the gas response () as the sole metric. This eliminates...
Self-propelled nano- and micromachines have immense potential as autonomous seek-and-act devices in biomedical applications. In this study, we present microrobots constructed with inherently biocompatible materials and propulsion systems tailored to ...
The quality of recycled plastics is crucial to make them competitive in more demanding applications and to extend their range of applications. However, there are many influencing factors that can reduce the quality and limit the use of recyclates. On...
Disinfection has been applied widely for the removal of antibiotic resistance genes (ARGs) to curb the spread of antibiotic resistance. Quantitative polymerase chain reaction (qPCR) is the most used method to quantify the damage of DNA thus calculati...
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