Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

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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...

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Bibliographic Details
Main Authors:	De La Pierre, Marco, Pouchan, C.
Format:	Journal Article
Published:	2018
Online Access:	http://hdl.handle.net/20.500.11937/65616

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