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Adsorption energy (2)
Born- Openheimer molecular dynamic simulations (2)
Calix[4]arene (2)
Conceptual DFT (2)
Density functional theory (2)
Desorption energy (2)
Desorption temperature (1)
Dewar coordination (2)
Electrostatic potential map (1)
Electrostatic potential map, Desorption temperature (1)
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