@inproceedings{bfa8477b73fa452f8e32b3a73a5926cd,
title = "Low-Frequency Vibrational Spectroscopy and Crystal Structure Predictions for Fumaric Acid and Maleic Acid",
abstract = "Low-frequency vibrational spectroscopy of molecular crystals provides new benchmarks for validating crystal structure prediction methods based on fundamental computational chemistry simulations. The terahertz and Raman spectra of the lattice vibrations of crystalline maleic acid and fumaric acid have been measured and then successfully modeled using solid-state density functional theory to accurately account for the intermolecular forces in the crystals. This rigorous computational approach has been combined with a faster-running molecular mechanics evaluation of numerous crystal packing variations to identify previously unknown polymorphs of both compounds.",
author = "Salvatore Zarrella and Korter, {Timothy M.}",
note = "Publisher Copyright: {\textcopyright} 2023 IEEE.; 48th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2023 ; Conference date: 17-09-2023 Through 22-09-2023",
year = "2023",
doi = "10.1109/IRMMW-THz57677.2023.10299346",
language = "English (US)",
series = "International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz",
publisher = "IEEE Computer Society",
booktitle = "IRMMW-THz 2023 - 48th Conference on Infrared, Millimeter, and Terahertz Waves",
address = "United States",
}