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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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