Metal

Quantum mechanics

Chemical physics

Crystal (programming language)

Materials science

Density functional theory

Molecule

Computer science

Intermolecular force

Surface (topology)

Charge density

Protein Data Bank (RCSB PDB)

Stereochemistry

Physics

Organic chemistry

Natural bond orbital

Mathematics

Bimetallic strip

Mulliken population analysis

Computational chemistry

Geometry

Crystallography

Chemistry

Programming language

Covalent bond

Hydrogen bond

Atoms in molecules

Journal of Molecular Liquids

In this current study, we have studied Pd-Cd crystals by using theoretical simulations to investigate their structural properties and sensor activities. The intermolecular interactions in all proposed crystals were analyzed by considering the intermolecular contacts using Hirshfeld surface methods. Density functional theory (DFT) and time depended density functional theory (TD-DFT) calculations were used to predict the desired crystal structures and their electronic and spectroscopic properties. Mulliken and NBO charge analysis was used to predict/explore the charge transfer and distribution. Additionally, molecular docking studies were used to investigate the drugability of hypothesized crystals against PDB file 6JKV.

Computational study of Pd–Cd bimetallic crystals: Spectroscopic properties, hirshfeld surface analysis, non-covalent interaction, and sensor activity