AIMC Topic: Density Functional Theory

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High-throughput analysis of hazards in novel food based on the density functional theory and multimodal deep learning.

Food chemistry Jan 19, 2024
The emergence of cultured meat presents the potential for personalized food additive manufacturing, offering a solution to address future food resource scarcity. Processing raw materials and products in synthetic food products poses challenges in ide...
Density Functional Theory Food Additives Food Artificial Intelligence Deep Learning
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1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.

Journal of biomolecular structure & dynamics Dec 21, 2023
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with variou...
Structure-Activity Relationship Oxadiazoles Microbial Sensitivity Tests Molecular Structure Density Functional Theory Antifungal Agents Antioxidants DNA Models, Molecular Humans Molecular Docking Simulation
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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 Adsorption Catalysis Density Functional Theory
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Design of New Inorganic Crystals with the Desired Composition Using Deep Learning.

Journal of chemical information and modeling Sep 8, 2023
New solid-state materials have been discovered using various approaches from atom substitution in density functional theory (DFT) to generative models in machine learning. Recently, generative models have shown promising performance in finding new ma...
Density Functional Theory Diffusion Databases, Factual Deep Learning Machine Learning
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SAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold.

Journal of chemical information and modeling Jun 5, 2023
Fast and accurate prospective predictions of regioselectivity can significantly reduce the time and resources spent on unproductive transformations in the pharmaceutical industry. Density functional theory (DFT) reaction modeling through transition s...
Machine Learning Prospective Studies Drug Industry Density Functional Theory Workflow
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Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.

The journal of physical chemistry letters May 11, 2022
Using a deep neuronal network (DNN) model trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion (DNN-MBD) model. The DNN strategy bypasses the explicit Hirshfeld partitioning of th...
Neural Networks, Computer Deep Learning Density Functional Theory
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Soft Hydrogel Actuator for Fast Machine-Learning-Assisted Bacteria Detection.

ACS applied materials & interfaces Jan 26, 2022
We demonstrate that our bio-electrochemical platform facilitates the reduction of detection time from the 3-day period of the existing tests to 15 min. Machine learning and robotized bioanalytical platforms require the principles such as hydrogel-bas...
Bacillus coagulans Gallium Indium Electrochemical Techniques Hydrogels Alloys Streptococcus thermophilus Machine Learning Density Functional Theory
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Stacked Ensemble Machine Learning for Range-Separation Parameters.

The journal of physical chemistry letters Sep 24, 2021
Density functional theory-based high-throughput materials and drug discovery has achieved tremendous success in recent decades, but its power on organic semiconducting molecules suffered catastrophically from the self-interaction error until the none...
Fluorescent Dyes Databases, Chemical Machine Learning Density Functional Theory
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Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.

Journal of computational chemistry Aug 19, 2021
Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly de...
Density Functional Theory Molecular Structure Machine Learning Hydrogen Bonding Organic Chemicals
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Trace Identification and Visualization of Multiple Benzimidazole Pesticide Residues on Leaves Using Terahertz Imaging Combined with Deep Learning.

International journal of molecular sciences Mar 26, 2021
Molecular spectroscopy has been widely used to identify pesticides. The main limitation of this approach is the difficulty of identifying pesticides with similar molecular structures. When these pesticide residues are in trace and mixed states in pla...
Carbamates Pesticide Residues Benzimidazoles Neural Networks, Computer Terahertz Imaging Thiabendazole Pesticides Fuzzy Logic Reproducibility of Results Toona Plant Leaves Food Safety Cluster Analysis Deep Learning Density Functional Theory
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