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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01250
Abstract: Studying the vibration of atoms is of fundamental importance and can provide critical insight for the understanding of materials behavior, such as structure and phase transition, thermodynamics, and chemical reactions. The atomic vibration can be…
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Keywords:
neutron scattering;
inelastic neutron;
simulation inelastic;
scattering spectra ... See more keywords