8 Kommentare

  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. 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 ?

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

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