DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu
Jamelah S. Al‐Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Zakir Ullah
Topics & Concepts
ChemistryDensity functional theoryAntibonding molecular orbitalMetalSolvationAdsorptionMolecular orbitalPolarizabilityCluster (spacecraft)Computational chemistryCrystallographyMoleculePhysical chemistryAtomic orbitalOrganic chemistryProgramming languageComputer scienceQuantum mechanicsElectronPhysicsGold and Silver Nanoparticles Synthesis and ApplicationsQuantum Dots Synthesis And PropertiesNanomaterials for catalytic reactions