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Research data supporting “Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab initio Simulations”


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Type

Dataset

Change log

Authors

Ruggiero, Michael T.  ORCID logo  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]
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