The automated exploration of chemical space is made possible by computer-aided molecular design (CAMD), which opens up many opportunities for the effective creation of chemical products. Reliable CAMD depends on accurate predictions of the target products' attributes, where quantum chemistry-based (QC) prediction techniques have special advantages. In this paper, we present QC-based CAMD approaches and emphasize two key areas of application: solvent design and molecular catalyst design. It is currently accepted practice to screen separation solvents based on desired physical properties. The reconciliation of sub-atomic plan with process plan, in any case, keeps on being a huge issue. The thought of progress states offers a strong starting point for the plan of responsive frameworks. Nonetheless, quantum science based powerful CAMD procedures and devices are still in their early stages. The improvement of QC-based CAMD strategies is a promising area of exploration because of late discoveries and the undiscovered possibility of quantum science.