AIMC Topic: Density Functional Theory

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Exploring the role of density functional theory in the design of gold nanoparticles for targeted drug delivery: a systematic review.

Journal of molecular modeling Jun 10, 2025
CONTEXT: Targeted drug delivery systems leveraging gold nanoparticles (AuNPs) demand precise atomic-level design to overcome current limitations in drug-loading efficiency and controlled release. Unlike previous focused reviews, this systematic analy...
Drug Design Metal Nanoparticles Gold Density Functional Theory Humans Drug Delivery Systems
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Comparison of QM Methods for the Evaluation of Halogen-π Interactions for Large-Scale Data Generation.

Journal of chemical theory and computation Jun 9, 2025
Halogen-π interactions play a pivotal role in molecular recognition processes, drug design, and therapeutic strategies, providing unique opportunities for enhancing and fine-tuning the binding affinity and specificity of pharmaceutical agents. The pr...
Quantum Theory Halogens Density Functional Theory
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Computational Material Science Has a Data Problem.

Journal of chemical information and modeling Jun 4, 2025
We present an overdue questioning of the computational material science data: Is it suitable for training machine learning models? By examining the energy above the convex hull (), the electronic bandgap, and the formation energy data in the Material...
Machine Learning Density Functional Theory Materials Science
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Ground-State Descriptor Enables Machine Learning-Assisted Virtual Screening of AIE-Active Mechanofluorochromic Molecules with High Contrast.

Journal of chemical information and modeling Jun 1, 2025
Aggregation-induced emission mechanofluorochromic (AIE-MFC) molecules with high-contrast are in high demand for pressure-sensing devices and optoelectronic devices. However, developing AIE-MFC molecules with high-contrast beyond 100 nm still highly r...
Machine Learning Density Functional Theory Fluorescent Dyes
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Pyrolysis mechanism study on xylose by combining experiments, chemical reaction neural networks and density functional theory.

Bioresource technology Apr 11, 2025
Chemical reaction neural networks (CRNN) and density functional theory (DFT) are gaining attention in biomass pyrolysis mechanism research. Reaction pathways are often speculated based on a single method, influenced by expert knowledge. To address th...
Polysaccharides Pyrolysis Kinetics Xylose Thermogravimetry Spectroscopy, Fourier Transform Infrared Models, Chemical Density Functional Theory Neural Networks, Computer Biomass
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Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation.

Journal of chemical information and modeling Mar 14, 2025
Understanding the tensile mechanical properties of Al-Er alloys at the atomic scale is essential, and molecular dynamics (MD) simulations offer valuable insights. However, these simulations are constrained by the unavailability of suitable interatomi...
Aluminum Deep Learning Alloys Nanostructures Density Functional Theory Molecular Dynamics Simulation Particle Size
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From NMR to AI: Do We Need H NMR Experimental Spectra to Obtain High-Quality logD Prediction Models?

Journal of chemical information and modeling Mar 5, 2025
This study presents a novel approach to H NMR-based machine learning (ML) models for predicting logD using computer-generated H NMR spectra. Building on our previous work, which integrated experimental H NMR data, this study addresses key limitations...
Proton Magnetic Resonance Spectroscopy Density Functional Theory Machine Learning
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Discriminating High from Low Energy Conformers of Druglike Molecules: An Assessment of Machine Learning Potentials and Quantum Chemical Methods.

Chemphyschem : a European journal of chemical physics and physical chemistry Feb 27, 2025
Accurate and efficient prediction of high energy ligand conformations is important in structure-based drug discovery for the exclusion of unrealistic structures in docking-based virtual screening and de novo design approaches. In this work, we constr...
Thermodynamics Quantum Theory Density Functional Theory Machine Learning Molecular Conformation Pharmaceutical Preparations Ligands
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Combination of Density Functional Theory and Machine Learning Provides Deeper Insight of the Underlying Mechanism in the Ultraviolet/Persulfate System.

Environmental science & technology Feb 27, 2025
The competition between radical and nonradical processes in the activated persulfate system is a captivating and challenging topic in advanced oxidation processes. However, traditional research methods have encountered limitations in this area. This ...
Ultraviolet Rays Density Functional Theory Sulfates Machine Learning
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Predicting the Mutagenic Activity of Nitroaromatics Using Conceptual Density Functional Theory Descriptors and Explainable No-Code Machine Learning Approaches.

Journal of chemical information and modeling Feb 27, 2025
Nitroaromatic compounds (NAs) are widely used in industrial applications but pose significant genotoxic risks, necessitating accurate mutagenicity prediction for chemical safety assessments. This study integrates conceptual density functional theory ...
Machine Learning Density Functional Theory Quantitative Structure-Activity Relationship Mutagenicity Tests Nitro Compounds Mutagens
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