Basis Set Effects on the Stabilities and Interaction Energies of Small Amide Molecules Adsorbed on Kaolinite Surface
Adsorptions of small amide molecules, acetamide (AA) and N-methyl-acetamide (NMA) on the surface of kaolinite are investigated in this study. The focus is on the basis set effects towards the stabilities and the interaction energies of the molecules on the Al–O surface. With a fixed B3LYP functional...
| Published in: | Indonesian Journal of Chemistry |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Gadjah Mada University
2023
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85170226417&doi=10.22146%2fijc.79795&partnerID=40&md5=6c6711fe08d42ad335d83d607a7c5168 |