@inproceedings{11b3b29d249b4a4aa4ab01e82cdb63ab,
title = "Simulation and Assignment of the Terahertz Spectra of Enalapril Maleate Cocrystal Polymorphs",
abstract = "Identification of crystalline drug polymorphs using terahertz spectroscopy is a powerful approach for the nondestructive and non-invasive characterization of solid pharmaceuticals. However, a complete understanding of the terahertz spectra of molecular solids is challenging to obtain due to the complex vibrational motions found at low frequencies. Unambiguous assignments of the observed spectral features can be achieved through fully quantum mechanical simulations of crystal structures and lattice vibrations. The terahertz spectrum of enalapril maleate is presented here to demonstrate that even large pharmaceuticals can be successfully modeled using rigorous solid-state density functional theory, including cocrystalline solids comprised of multiple distinct species.",
author = "Davis, {Margaret P.} and Mizuki Mohara and Kei Shimura and Korter, {Timothy M.}",
note = "Publisher Copyright: {\textcopyright} 2019 IEEE.; 44th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2019 ; Conference date: 01-09-2019 Through 06-09-2019",
year = "2019",
month = sep,
doi = "10.1109/IRMMW-THz.2019.8874405",
language = "English (US)",
series = "International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz",
publisher = "IEEE Computer Society",
booktitle = "IRMMW-THz 2019 - 44th International Conference on Infrared, Millimeter, and Terahertz Waves",
address = "United States",
}