Micro-to-macroscaling of DFT-calculated IR spectra for spectrum-feature extraction and estimation of dielectric response
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DOI: 10.1139/cjc-2023-0018
Abstract: Extraction of experimental spectrum features from target molecules, for purpose of their detection, can be achieved by comparison to template spectra within a database. This study continues presentation of the concept of using density functional… read more here.
Keywords: dielectric response; dft calculated; dft; extraction ... See more keywords