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• W4386846391 abstract "AP-DFT-D3/plane-wave calculations were performed to investigate variations in the diradical character caused by physisorption. The contribution of the electron configurations, which are too small in the gas phase, is amplified." @default.
• W4386846391 created "2023-09-20" @default.
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• W4386846391 date "2023-01-01" @default.
• W4386846391 modified "2023-10-16" @default.
• W4386846391 title "Model calculations for the prediction of the diradical character of physisorbed molecules: p-Benzyne/MgO and p-Benzyne/SrO" @default.
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• W4386846391 doi "https://doi.org/10.1039/d3cp02988c" @default.
• W4386846391 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37795574" @default.
• W4386846391 hasPublicationYear "2023" @default.
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