Impact of Adsorption of Straight Chain Alcohol Molecules on the Optical Properties of Calcite (10.4) Surface
Calcium carbonate plays a central role in controlling the chemistry of the oceans, biomineralization and oil production, to name a few. In this work, using density functional theory with semiempirical dispersion corrections and simplified TD-DFT using Tamm–Dancoff approximation, we investigated the...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/9/1460 |