Predicted phototoxicities of carbon nano-material by quantum mechanical calculations
The data involves a prediction of phototoxicities of nano-materials. The prediction is based on the calculated triplet excited states of fullerenols and single-walled carbon nanotubes. The model used is one previously published using actual phototoxicities of polynuclear aromatic hydrocarbons and their calculated triplet excited states.
This dataset is associated with the following publication:
Betowski, D. Predicted phototoxicities of carbon nano-material by quantum mechanical calculations. Journal of Molecular Graphics and Modelling. Elsevier B.V., Amsterdam, NETHERLANDS, 75: 102-105, (2017).
Resources
1 resource available
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Predicted phototoxicities of carbon nano material.pdf
APPLICATION/PDF
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Leon Betowski",
"hasEmail": "mailto:betowski.don@epa.gov"
}
|
| description | The data involves a prediction of phototoxicities of nano-materials. The prediction is based on the calculated triplet excited states of fullerenols and single-walled carbon nanotubes. The model used is one previously published using actual phototoxicities of polynuclear aromatic hydrocarbons and their calculated triplet excited states. This dataset is associated with the following publication: Betowski, D. Predicted phototoxicities of carbon nano-material by quantum mechanical calculations. Journal of Molecular Graphics and Modelling. Elsevier B.V., Amsterdam, NETHERLANDS, 75: 102-105, (2017). |
| distribution |
[
{
"title": "Predicted phototoxicities of carbon nano material.pdf",
"mediaType": "application/pdf",
"downloadURL": "https://pasteur.epa.gov/uploads/180/Predicted%20phototoxicities%20of%20carbon%20nano%20material.pdf"
}
]
|
| identifier | A-m90n-180 |
| keyword |
[
"ab initio calculations.",
"fullerenols",
"phototoxicity",
"single-walled carbon nanotubes"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2016-08-09 |
| programCode |
[
"020:000"
]
|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
}
}
}
|
| references |
[
"https://doi.org/10.1016/j.jmgm.2017.03.017"
]
|
| rights |
null
|
| title | Predicted phototoxicities of carbon nano-material by quantum mechanical calculations |
