Henry's Law Constants (HLCs) for several hundred organic compounds in water at 25 °C were predicted by Quantitative Structure Property Relationship (QSPR) models, with the division of organic compounds into specific classes to yield more accurate mod...
Physical chemistry chemical physics : PCCP
Dec 1, 2014
Investigating the properties of protons in water is essential for understanding many chemical processes in aqueous solution. While important insights can in principle be gained by accurate and well-established methods like ab initio molecular dynamic...
Pressure estimation is crucial for efficient operation and management of water distribution networks (WDNs). However, it is often challenged by limited sensor observations. While graph neural networks (GNNs) have been used to improve hydraulic and wa...
Nano-confined binary mixtures are prevalent in the chemical industry, geology, and energy sectors. Investigating their mass transfer behavior can enhance process intensification. This study examines the confined self-diffusion coefficients of binary ...
Journal of chemical information and modeling
Aug 25, 2025
Supercritical water oxidation offers promising solutions for waste treatment, but understanding its complex molecular reaction mechanisms remains challenging due to extreme experimental conditions. We compare two computational approaches, a machine l...
Journal of chemical information and modeling
Aug 11, 2025
Electrochemical promotion of catalysis (EPOC) provides an effective and versatile strategy to enhance catalytic activity, selectivity, and stability in the reverse water-gas shift (RWGS) reaction, facilitating efficient CO hydrogenation to syngas und...
The partitioning of molecules between an aqueous and an organic medium is of major interest for pharmaceutical development and the chemical industry. It characterizes the impact of substances to the environment and to humans, e.g., their accumulation...
Moisture content is crucial in quality testing of medicine food homology substances. This study aimed to present a new modeling method for moisture content based on near-infrared spectroscopy. When comparing three methods of partial least squares reg...
Water hardness is critical in domestic and industrial systems, typically measured by titration, atomic absorption spectroscopy, or inductively coupled plasma mass spectrometry. Here, we present a novel, photo-based method for quantifying water hardne...
Journal of chemical theory and computation
Jun 10, 2025
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting a growing amount of attention in biophysics. Meanwhile, by leveraging the efficienc...
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