7 results on '"DFT Analysis"'
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2. Pyrazole derivatives as antileishmanial agents: Biological evaluation, molecular docking study, DFT analysis and ADME prediction
3. An eco-friendly strategy for emerging contaminants removal in water: Study of the adsorption properties and kinetics of self-polymerized PHEMA in green solvents
4. Synthesis, biological evaluation, molecular docking, MD simulation and DFT analysis of new 3-hydroxypyridine-4-one derivatives as anti-tyrosinase and antioxidant agents
5. Synthesized novel chromogenic reagent and sensor: Detection and identification of dichlorvos
6. First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials
7. Enhanced corrosion protection of mild steel in acidic media using p-bromopiperazinylbenzene: An EIS study
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