AIMC Topic: Halogens

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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...
Density Functional Theory Quantum Theory Halogens
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Data and Molecular Fingerprint-Driven Machine Learning Approaches to Halogen Bonding.

Journal of chemical information and modeling Oct 29, 2024
The ability to predict the strength of halogen bonds and properties of halogen bond (XB) donors has significant utility for medicinal chemistry and materials science. XBs are typically calculated through expensive ab initio methods. Thus, the develop...
Machine Learning Density Functional Theory Models, Molecular Static Electricity Thermodynamics Halogens
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Plant-inspired multifunctional fluorescent cellulose nanocrystals intelligent nanocomposite hydrogel.

International journal of biological macromolecules Aug 3, 2023
Intelligent hydrogel has great application potentials in flexible sensing and artificial intelligence devices due to its intrinsic characteristics. However, developing an intelligent hydrogel with favorable properties including high strength, superio...
Humans Artificial Intelligence Nanoparticles Cellulose Coloring Agents Hydrogels Nanogels Chlorides Electric Conductivity Halogens Phytic Acid
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Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens.

Journal of chemical theory and computation Jun 29, 2020
Machine learning (ML) methods have become powerful, predictive tools in a wide range of applications, such as facial recognition and autonomous vehicles. In the sciences, computational chemists and physicists have been using ML for the prediction of ...
Deep Learning Density Functional Theory Molecular Dynamics Simulation Sulfur Thermodynamics Halogens
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