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CHEM-E4225 - Computational Chemistry II D, Lecture, 23.10.2023-30.11.2023

This course space end date is set to 30.11.2023   Search Courses: CHEM-E4225

Syllabus
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  6. Sections
  7. General
  8. Exercises

Exercises

Completion requirements

Here are the weekly exercises and instructions how the log to the wihuri computer.  

    • python python
      • gb-Pt-CNT-new.py gb-Pt-CNT-new.py
      • PCA-numbers.ipynb PCA-numbers.ipynb
      • pKa_Data.csv pKa_Data.csv
      • pKa_Model.ipynb pKa_Model.ipynb
      • pKa_Shap_Model.ipynb pKa_Shap_Model.ipynb
      • poly-fit.ipynb poly-fit.ipynb
      • rf-Pt-CNT-new.py rf-Pt-CNT-new.py
      • UMAP-numbers.ipynb UMAP-numbers.ipynb
    • Comp chem 2 excercise 1-2023.pdf Comp chem 2 excercise 1-2023.pdf
    • Comp chem 2 excercise 2-2023.pdf Comp chem 2 excercise 2-2023.pdf
    • Comp chem 2 excercise 4-2023.pdf Comp chem 2 excercise 4-2023.pdf
    • Comp chem 2 excercise 5-2023.pdf Comp chem 2 excercise 5-2023.pdf
    • Comp chem 2 excercise 6-2023.pdf Comp chem 2 excercise 6-2023.pdf
    • Comp chem 2 exercise 3-2023.pdf Comp chem 2 exercise 3-2023.pdf
    • NEW Quantum chem use of Xming and putty 31.10.2022.pdf NEW Quantum chem use of Xming and putty 31.10.2022.pdf
    • orca_manual_5_0_3.pdf orca_manual_5_0_3.pdf
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