Micro-to-macroscaling of DFT-calculated IR spectra for spectrum-feature extraction and estimation of dielectric response
Sign Up to like & getrecommendations! Published in 2023 at "Canadian Journal of Chemistry"
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
Assigning the Absolute Configurations of Chiral Primary Amines Based on Experimental and DFT-Calculated 19F Nuclear Magnetic Resonance
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Chemistry"
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