Research data supporting “Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab initio Simulations”
Repository URI
Repository DOI
Change log
Authors
Ruggiero, Michael T. https://orcid.org/0000-0003-1848-2565
Zeitler, J. Axel
Description
XY data of terahertz spectra of crystalline purine at various temperatures XY data of simulated terahertz spectra using ab initio density functional theory and molecular dynamics calculations vibrational positions and integrated intensities calculated using density functional theory calculations
Version
Software / Usage instructions
notepad/excel
Keywords
dft, terahertz, first-principles, purine, crystals
Publisher
University of Cambridge
Sponsorship
EPSRC [EP/N022769/1]