AIMC Topic: Catalysis

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Application of machine learning in the study of cobalt-based oxide catalysts for antibiotic degradation: An innovative reverse synthesis strategy.

Journal of hazardous materials Apr 16, 2024
This study addresses antibiotic pollution in global water bodies by integrating machine learning and optimization algorithms to develop a novel reverse synthesis strategy for inorganic catalysts. We meticulously analyzed data from 96 studies, ensurin...
Water Pollutants, Chemical Oxides Algorithms Anti-Bacterial Agents Norfloxacin Levofloxacin Catalysis Cobalt Machine Learning
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Photocatalytic decomposition of metronidazole by zinc hexaferrite coated with bismuth oxyiodide magnetic nanocomposite: Advanced modelling and optimization with artificial neural network.

Chemosphere Mar 28, 2024
The objective of the present study was to employ a green synthesis method to produce a sustainable ZnFeO/BiOI nanocomposite and evaluate its efficacy in the photocatalytic degradation of metronidazole (MNZ) from aqueous media. An artificial neural ne...
Zinc Water Pollutants, Chemical Neural Networks, Computer Nanocomposites Ferric Compounds Catalysis Metronidazole Bismuth Photolysis
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Context-dependent design of induced-fit enzymes using deep learning generates well-expressed, thermally stable and active enzymes.

Proceedings of the National Academy of Sciences of the United States of America Mar 4, 2024
The potential of engineered enzymes in industrial applications is often limited by their expression levels, thermal stability, and catalytic diversity. De novo enzyme design faces challenges due to the complexity of enzymatic catalysis. An alternativ...
Catalysis High-Throughput Screening Assays Biotechnology Deep Learning Escherichia coli
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Environmental resilience through artificial intelligence: innovations in monitoring and management.

Environmental science and pollution research international Feb 15, 2024
The rapid rise of artificial intelligence (AI) technology has revolutionized numerous fields, with its applications spanning finance, engineering, healthcare, and more. In recent years, AI's potential in addressing environmental concerns has garnered...
Engineering Artificial Intelligence Resilience, Psychological Environmental Monitoring Catalysis
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Unlocking sustainable growth: exploring the catalytic role of green finance in firms' green total factor productivity.

Environmental science and pollution research international Jan 27, 2024
Promoting the development of green finance (GF) is a critical way to address the environmental and developmental problems in China. While existing studies have examined the macroscopic role of GF, few pay attention to its impact on micro-enterprises....
China Catalysis Sustainable Growth Machine Learning
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Artificial intelligence (AI)-it's the end of the tox as we know it (and I feel fine).

Archives of toxicology Jan 20, 2024
The rapid progress of AI impacts diverse scientific disciplines, including toxicology, and has the potential to transform chemical safety evaluation. Toxicology has evolved from an empirical science focused on observing apical outcomes of chemical ex...
Humans Chemical Safety Machine Learning Neural Networks, Computer Catalysis Artificial Intelligence
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Invariant Molecular Representations for Heterogeneous Catalysis.

Journal of chemical information and modeling Jan 10, 2024
Catalyst screening is a critical step in the discovery and development of heterogeneous catalysts, which are vital for a wide range of chemical processes. In recent years, computational catalyst screening, primarily through density functional theory ...
Adsorption Catalysis Cattle Machine Learning Neural Networks, Computer Animals
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Optimization of catalytic wet air oxidation process in microchannel reactor for TBBS wastewater treatment.

Environmental technology Nov 24, 2023
Catalytic wet air oxidation (CWAO) process is employed for the treatment of N-tert-butyl-2-benzothiazolesulfenamide (TBBS) wastewater in a microchannel reactor that enables continuous operation of the reaction and allows for thorough mixing of oxygen...
Air Wastewater Catalysis Water Purification Water Pollutants, Chemical Temperature Neural Networks, Computer Benzothiazoles Waste Disposal, Fluid Oxidation-Reduction
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Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces.

Journal of chemical information and modeling Sep 18, 2023
In computational surface catalysis, the calculation of activation energies of chemical reactions is expensive, which, in many cases, limits our ability to understand complex reaction networks. Here, we present a universal, machine learning-based appr...
Catalysis Databases, Factual Machine Learning Metals
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Data-Driven Prediction of Configurational Stability of Molecule-Adsorbed Heterogeneous Catalysts.

Journal of chemical information and modeling Sep 15, 2023
The design of new heterogeneous catalysts that convert small molecules into valuable chemicals is a key challenge for constructing sustainable energy systems. Density functional theory (DFT)-based design frameworks based on the understanding of molec...
Machine Learning Catalysis Adsorption Density Functional Theory
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