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What can be understood from quantum chemistry calculations

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What can be understood from quantum chemistry calculations

Quantum chemistry calculation

Quantum chemical calculations can provide molecular insights (such as molecular structure, charge distribution, molecular orbitals, and mechanisms of chemical reactions) that serve as guidelines for the development and design of materials, as well as simulate various response spectra like UV-Vis and NMR with high accuracy. The results obtained can help overcome various challenges faced in research and development in fields such as functional materials and drug discovery. This document introduces the analysis targets, the physical property information obtained, and case studies that can be understood from quantum chemical calculations.

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