Computational study of Pd–Cd bimetallic crystals: Spectroscopic properties, hirshfeld surface analysis, non-covalent interaction, and sensor activity
Zakir Ullah, Fazli Sattar, Hyun Jee Kim, Sooin Jang, Y. Sheena Mary, Xuan Zhan, Hyung Wook Kwon
Topics & Concepts
Density functional theoryIntermolecular forceNatural bond orbitalMulliken population analysisBimetallic stripMaterials scienceChemical physicsChemistryCharge densityComputational chemistryProtein Data Bank (RCSB PDB)CrystallographyMoleculeStereochemistryMetalOrganic chemistryQuantum mechanicsPhysicsCrystallography and molecular interactionsCopper-based nanomaterials and applicationsMachine Learning in Materials Science