8 Comments

  1. Well done! Theoretical chemistry is hard stuff. You found a telling headline, a good picture and pointed out the relevance of doing calculations in order to identify better catalysts.

  2. Really interesting job! Congratulations!

  3. This subject seem pretty interesting to me. I would like to see more about it.

  4. Very interesting work! I would like to hear more about it.

  5. I would be glad of hearing more about it. Including how people are going to use your results to make real (in the lab) the optimal photocatalyst.

  6. Author

    We do almost all the calculations with ORCA – so all of the results are based on density functional theory. As for the experimental test – for every model structure, in principle we’re supposed to compare the theoretical spectra with the experimental ones, and if they are in good agreement we can say our structure is a viable model. However, the experimental group my group is collaborating with is still waiting for a good NGO-QD sample – so the experimental verification part will have to wait.

  7. I would like to know how theortical IR is done ?
    Also do you have any kind of experimental test after functionalising the GO or it’s all theoritical calculations ?

  8. Sounds pretty interesting, i’d like to hear more

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