Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies
Analyzing binary heterocyclic pyrimidinones using density functional theory (DFT) calculations and Monte Carlo (MC) simulations, as well as assessing their ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicological properties is the objective of this study. A DFT calculation at the...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
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| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925000352 |
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