Found 2 datasets matching "ab initio calculations.".
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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...
Search relevance: 86.93 | Views last month: 1 -
Background Previous kinetic investigations of fungal-peroxidase catalyzed oxidation of N-aryl hydroxamic acids (AHAs) and N-aryl-N-hydroxy urethanes (AHUs) revealed that the rate of...
Search relevance: 80.16 | Views last month: 0
