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
Dielectric response of common explosives based on DFT-calculated IR spectra
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DOI: 10.1139/cjc-2024-0216
Abstract: Detection of infrared (IR) spectrum features of target molecules can be achieved by comparison of experimentally measured spectra to template spectra within a database. The focus of this study is the scalability of density functional… read more here.
Keywords: calculated spectra; target molecules; dielectric response; dft calculated ... See more keywords
Assigning the Absolute Configurations of Chiral Primary Amines Based on Experimental and DFT-Calculated 19F Nuclear Magnetic Resonance
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DOI: 10.3389/fchem.2019.00318
Abstract: In this work, a novel method for assigning the absolute configuration of a chiral primary amine has been developed based on the experimental and DFT-calculated 19F NMR chemical shift differences of its derived two fluorinated… read more here.
Keywords: assigning absolute; calculated 19f; based experimental; dft calculated ... See more keywords