Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. The structure and vibrational spectra of solid uracil have been simulated in the framework of Density Functional Theory (DFT) using a periodic unit cell model. Structural parameters are reproduced reasonably well by using the dispersion...
| Main Authors: | , |
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| Format: | Journal Article |
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2018
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| Online Access: | http://hdl.handle.net/20.500.11937/65616 |