AIMC Topic: Density Functional Theory

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Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machine Learning.

Journal of chemical information and modeling Feb 14, 2025
Recent studies have reported long-range charge transport in peptide- and protein-based fibers and wires, rendering this class of materials as promising charge-conducting interfaces between biological systems and electronic devices. In the complex mol...
Protein Conformation Protein Multimerization Molecular Dynamics Simulation Electrons Machine Learning Peptides Density Functional Theory
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DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCs.

Journal of molecular graphics & modelling Feb 6, 2025
Power conversion efficiency (PCE) prediction in dye-sensitized solar cells (DSSCs) increasingly relies on computation and machine learning, lowering experimental demands and accelerating materials discovery. In this work we incorporated quantum-chemi...
Models, Molecular Machine Learning Coloring Agents Density Functional Theory Solar Energy
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Artificial Neural Network-Based Validation, DFT, Thermal and Biological Evaluation of 4-Aminoantipyrine-Derived Ru(III) Complexes.

Applied biochemistry and biotechnology Jan 17, 2025
New methodologies have been evaluated for validating analytical characterization with artificial neural networks (ANNs). Compared to previous machine learning models, these provide more accurate and automated results with high testing accuracy. The S...
Humans Ruthenium Density Functional Theory Neural Networks, Computer Antineoplastic Agents Ampyrone Anti-Bacterial Agents Antifungal Agents Coordination Complexes
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Alkenyl pheromones: Raman spectroscopic analysis, DFT modeling, and machine learning for stereoisomerism evaluation.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Jan 7, 2025
Alkenyl pheromones are a class of insect sex pheromones that are characterized by the presence of one or more double bonds, which can be either in the E(trans) or Z(cis) configuration. This structural variation is essential in mating, as it influence...
Sex Attractants Stereoisomerism Pheromones Density Functional Theory Alkenes Machine Learning Animals Spectrum Analysis, Raman
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Accelerated Screening of Highly Sensitive Gas Sensor Materials for Greenhouse Gases Based on DFT and Machine Learning Methods.

ACS sensors Jan 6, 2025
Greenhouse gases (GHGs) have caused great harm to the ecological environment, so it is necessary to screen gas sensor materials for detecting GHGs. In this study, we propose an ideal gas sensor design strategy with high screening efficiency and low c...
Gases Greenhouse Gases Methane Carbon Dioxide Adsorption Density Functional Theory Machine Learning
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Deep eutectic solvent-modified polyvinyl alcohol/chitosan thin film membrane for dye adsorption: Machine learning modeling, experimental, and density functional theory calculations.

International journal of biological macromolecules Jan 3, 2025
The polyvinyl alcohol/chitosan (PVA/CS) thin film membrane was modified using a deep eutectic solvent (DES) to enhance its adsorption capability and mechanical strength for the removal of brilliant green (BG) dye. Batch adsorption experiments, machin...
Coloring Agents Solvents Chitosan Density Functional Theory Deep Eutectic Solvents Polyvinyl Alcohol Membranes, Artificial Machine Learning Water Purification Water Pollutants, Chemical Adsorption
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Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor.

Journal of chemical information and modeling Jan 2, 2025
Despite remarkable advancements in the organic synthesis field facilitated by the use of machine learning (ML) techniques, the prediction of reaction outcomes, including yield estimation, catalyst optimization, and mechanism identification, continues...
Machine Learning Algorithms Iridium Automation Density Functional Theory Allyl Compounds Catalysis
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Design and performance analysis of multi-enzyme activity-doped nanozymes assisted by machine learning.

Colloids and surfaces. B, Biointerfaces Dec 19, 2024
Traditional design approaches for nanozymes typically rely on empirical methods and trial-and-error, which hampers systematic optimization of their structure and performance, thus limiting the efficiency of developing innovative nanozymes. This study...
Oxidoreductases Nanostructures Machine Learning Peroxidase Density Functional Theory Catalysis
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Machine-Learning-Enabled Thermochemistry Estimator.

Journal of chemical information and modeling Dec 16, 2024
Modeling adsorbates on single-crystal metals is critical in rational catalyst design and other research that requires detailed thermochemistry. First-principles simulations via density functional theory (DFT) are among the prevalent tools to acquire ...
Machine Learning Density Functional Theory Thermodynamics
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Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines.

Journal of chemical information and modeling Nov 11, 2024
This study synergizes machine learning (ML) with conceptual density functional theory (CDFT) to develop OECD-compliant predictive models for the mutagenic activity of aromatic amines (AAs) with a fully No-Code methodology using a comprehensive data s...
Amines Mutagens Machine Learning Quantitative Structure-Activity Relationship Density Functional Theory
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