In this webinar, we will present an automated strategy that consists of a series of workflows developed to compute properties of materials and aid in product design. As examples, we chose dielectric properties, more specifically the dielectric constants and dielectric loss spectra of any material of interest. The dielectric properties define the tendency of the materials to convert electromagnetic energy into thermal energy, which is used in developing novel products for immersion cooling fluids for electrical transformers, semiconductors with enhanced performance, liquid crystal displays, or Li-ion battery solvent/additives. We will demonstrate how starting with just a SMILES description of the material one can automatically derive the desired property with minimum interaction. The workflow performs the necessary steps of BUILD, SIMULATE and ANALYZE, for any number of candidate molecules, including hypothetical ones that have not yet been synthesized in the laboratory.
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