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PDielec: The calculation of infrared and terahertz absorption for powdered crystals
The Python package PDielec is described, which calculates the infrared absorption characteristics of a crystalline material supported in a non‐absorbing medium. PDielec post processes solid‐state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the c...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5074290/ https://ncbi.nlm.nih.gov/pubmed/27074733 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24344 |
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