DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
The structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradie...
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| Principais autores: | , , , , , |
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| Formato: | article |
| Idioma: | English |
| Publicado em: |
Elsevier
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| Endereço do item: | https://repositorio.ufrn.br/jspui/handle/123456789/29916 |
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