I am working on computational studies on adsorption using Amsterdam density functional software. I optimized dyes and nanoparticles and also calculated their frequencies. Now, what is the next step how I start my calculations step-wise.
Its better to calculate adsorption of dyes on nanoparticle by Using Langmuir isotherm equation. Hope this will help.
Best of luck
The adsorption mechanism could be explained by DFT calculation
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