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. 2024 Jun 17;14(27):19428–19445. doi: 10.1039/d4ra03404j

The descriptors calculated by the Monte Carlo simulation for the adsorption of the DMIH compound on the steel surface.

Total energy (kJ mol−1) Adsorption energy (kJ mol−1) Rigid adsorption energy (kJ mol−1) Deformation energy (kJ mol−1)
−414.74 −1476.59 −905.60 −570.99