Tags: tool:uvspec

Questions & Answers (1-7 of 7)

  1. add some parameters

    Closed | Responses: 0

    Dear developers, 

    How do I add some parameters, such as temperatures, basis functions, etc. I use Avogadro software for construct of molecules, and I found input file for Orca...


  2. biosensor simulation

    Open | Responses: 1

    Can I use this tool to simulate graphene sensor to bacteria like E.coli? That means when different concentration’s bacteria is bond to the graphene sensor surface, the simulator detect the...


  3. Cartesian coordinates of sodium heptagluconate

    Closed | Responses: 1

    I have used the Babel programm in order to convert the *.mol file from the ISIS Draw to the XYZ format. When I copy/paste this coordinates the programm don’t recognise them. Can you help...


  4. Does it simulate at 0 K or room temperature?

    Closed | Responses: 0


  5. Has it any time limit of this tool for during calculation?

    Closed | Responses: 1


  6. How to upload

    Closed | Responses: 2

    in what format I can upload molecules for studing their properties in the NUITNS toolkit? Thanks.


  7. Why didn’t converge experimental data and calculated spectra?

    Closed | Responses: 0

    Hello, I use UV-Vis spectra simulator. But the calculated spectra via simulator didn't converge any experimental results. Why?