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On using DFT to construct an IR spectrum database for PFAS molecules

Sonjae Wallace, Samuel G. Lambrakos, Andrew Shabaev, Lou Massa

2021Structural Chemistry19 citationsDOI

Topics & Concepts

ChemistrySpectral lineMoleculeDensity functional theoryInfrared spectroscopyDatabaseComputational chemistryComputer sciencePhysicsOrganic chemistryAstronomyPer- and polyfluoroalkyl substances researchLuminescence and Fluorescent MaterialsAtmospheric Ozone and Climate
On using DFT to construct an IR spectrum database for PFAS molecules | Litcius