AIMC Topic: Density Functional Theory

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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...
Molecular Structure Structure-Activity Relationship Antifungal Agents Density Functional Theory Microbial Sensitivity Tests Oxadiazoles Models, Molecular DNA Antioxidants 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...
Density Functional Theory Machine Learning Catalysis Adsorption
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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...
Deep Learning Density Functional Theory Diffusion Machine Learning Databases, Factual
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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...
Prospective Studies Density Functional Theory Workflow Drug Industry Machine Learning
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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...
Density Functional Theory Neural Networks, Computer Deep Learning
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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...
Hydrogels Alloys Density Functional Theory Electrochemical Techniques Indium Bacillus coagulans Streptococcus thermophilus Gallium Machine Learning
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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...
Density Functional Theory Fluorescent Dyes Databases, Chemical Machine Learning
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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...
Hydrogen Bonding Density Functional Theory Molecular Structure Machine Learning 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...
Plant Leaves Density Functional Theory Pesticides Food Safety Fuzzy Logic Cluster Analysis Reproducibility of Results Deep Learning Thiabendazole Neural Networks, Computer Toona Benzimidazoles Carbamates Terahertz Imaging Pesticide Residues
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Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields.

Journal of chemical information and modeling Feb 23, 2021
The development of functional organic fluorescent materials calls for fast and accurate predictions of photophysical parameters for processes such as high-throughput virtual screening, while the task is challenged by the limitations of quantum mechan...
Machine Learning Solvents Density Functional Theory Fluorescent Dyes
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