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Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles
We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. Very good agreement with experimental data is found when using density functional theory that includes Tkatchenko–Scheffler pair-wise dispersion interactions. Furt...
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| Gepubliceerd in: | Beilstein J Org Chem |
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| Hoofdauteurs: | , , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
Beilstein-Institut
2018
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5815306/ https://ncbi.nlm.nih.gov/pubmed/29507643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.14.26 |
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