Spectroscopy is not only an important method to characterize the optical properties of materials, but also a powerful tool to probe the structure of materials. Predicting the spectrum from the material structure is a common computing requirement. Different calculation methods are applied based on different light wavebands and spectral response principles. Common spectra include: electronic spectroscopy, infrared spectroscopy, Raman spectroscopy, nuclear magnetic resonance spectroscopy, and so on. 

Application of Spectroscopic Property Prediction

• Identify a substance and determine its chemical composition
• Study the structure and properties of matter
• Predict material properties and assist in microstructure characterization

Figure 1. DFT synthesis and characterization of NHC-modified Au₁₁ nanoclusters. a, Structure of NHC precursors employed in this study featuring a variety of organic substituents on the nitrogen atoms flanking the key carbon. b, Reaction of undecagold cluster [Au₁₁(PPh₃)₈Cl₂]Cl (2) with NHC precursors. c, Mass spectrometric characterization of the reaction mixture leading to [Au₁₁(PPh₃)₈Cl₂]Cl. d, Mass spectrometric characterization of the reaction of 1b with 2, showing a mixture of 3b and 4b along with DFT-predicted structures. (Narouz, M. R.; et al. 2019)

• Electronic Circular Dichroism (ECD) Simulation Prediction
• EPR/ESR Simulation Prediction
• Fluorescence Spectrum Prediction
• IR Spectrum Prediction
• NMR Spectrum Prediction
• ORD Simulation Prediction
• Phosphorescence Spectrum Prediction
• ROA Prediction
• UV-Vis Spectrum Prediction
• Specific Rotation Calculation
• Vibration Circular Dichroism (VCD) Spectrum Prediction
• Raman Spectrum Prediction