Advanced Computational Methods for Investigating in Liquid Phase

Knowledge about local properties is extremely helpful for the analysis of molecular structuresand interactions. Moreover, it is a valuable source of information for the characterization ofdynamic processes and facilitates the interpretation of experimental data. Calculations provideadditional insight allowing the targeted study of specific structures. In this way, it is possibleto quantify the contributions of, e.g., solute and solvent molecules [1] or adsorbents on solids.We present novel methods for the calculation of local properties with a focus on Raman [2]and Infrared spectroscopy [3] applied, among others, to solvents used in Li-ion batteries aswell as an in-depth study of artificial water oxidation catalysts. In this study, all compounds inthe liquid phase were investigated and all data were taken at the highest possible computationallevel.