Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies
Hanan Al-Ghulikah, Aamal A. Al‐Mutairi, Hanan M. Hassan, Ali A. El‐Emam, Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković
Topics & Concepts
PiperazineHydrogen bondReactivity (psychology)ChemistryNon-covalent interactionsComputational chemistryMoleculeDensity functional theoryHydrogenPhysical chemistryOrganic chemistryMedicinePathologyAlternative medicineStructural and Chemical Analysis of Organic and Inorganic CompoundsSynthesis and Biological EvaluationFree Radicals and Antioxidants