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Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene
Kamencek, Tomas, Wieser, Sandro, Kojima, Hirotaka, Bedoya-MartÃnez, Natalia, Dürholt, Johannes P., Schmid, Rochus, Zojer, EgbertJournal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00119
Date:
March, 2020
File:
PDF, 3.44 MB
2020