AIMC Topic: 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....
Machine Learning Catalysis China Sustainable Growth
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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...
Catalysis Chemical Safety Humans Neural Networks, Computer Artificial Intelligence Machine Learning
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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 Neural Networks, Computer Catalysis Machine Learning Animals Cattle
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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...
Water Pollutants, Chemical Oxidation-Reduction Waste Disposal, Fluid Air Catalysis Benzothiazoles Neural Networks, Computer Wastewater Water Purification Temperature
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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...
Databases, Factual Machine Learning Metals Catalysis
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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...
Density Functional Theory Catalysis Adsorption Machine Learning
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Rational Design Strategies for Nanozymes.

ACS nano Jul 3, 2023
Nanozymes constitute an emerging class of nanomaterials with enzyme-like characteristics. Over the past 15 years, more than 1200 nanozymes have been developed, and they have demonstrated promising potentials in broad applications. With the diversific...
Artificial Intelligence Catalysis Nanostructures Peroxidase Peroxidases
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A general model to predict small molecule substrates of enzymes based on machine and deep learning.

Nature communications May 15, 2023
For most proteins annotated as enzymes, it is unknown which primary and/or secondary reactions they catalyze. Experimental characterizations of potential substrates are time-consuming and costly. Machine learning predictions could provide an efficien...
Catalysis Support Vector Machine Proteins Deep Learning Machine Learning
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Synthesis of δ-MnO via ozonation routine for low temperature formaldehyde removal.

Journal of environmental sciences (China) Apr 27, 2023
Nowadays, it is still a challenge to prepared high efficiency and low cost formaldehyde (HCHO) removal catalysts in order to tackle the long-living indoor air pollution. Herein, δ-MnO is successfully synthesized by a facile ozonation strategy, where ...
Catalysis Air Pollution, Indoor Ozone Manganese Compounds Formaldehyde Oxides Temperature Oxidation-Reduction Air Pollutants
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Computational modeling to assist in the discovery of supramolecular materials.

Annals of the New York Academy of Sciences Oct 17, 2022
Computational modeling is increasingly used to assist in the discovery of supramolecular materials. Supramolecular materials are typically primarily built from organic components that are self-assembled through noncovalent bonding and have potential ...
Humans Catalysis Artificial Intelligence Computer Simulation
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