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Adsorption energy (2)
Born- Openheimer molecular dynamic simulations (2)
Brønsted-Evans-Polanyi relation (1)
Calix[4]arene (2)
charge polarization (1)
Conceptual DFT (2)
Density functional theory (2)
density functional theory (1)
Desorption energy (2)
Desorption temperature (2)
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