Experimentation and Computer Resources

Academic Year 2024/2025

I has been part of the teaching professors for the Computer Resource part. For this academic year I participated in Block A and B.

Contents

The content of the Computer Resource part includes the following practices:

Block A. Basic Excel

• Practice 1. Introduction to Excel, data organization, open-import-export data, software overview, elementary calculations, format and conditional formatting, adjust decimals, sort, apply sort filters.
• Practice 2. Statistical formulas (variability in software language function), logical formulas.
• Practice 3. Graphs, histograms, bars, x-y, line / trend curve adjustments.
• Practice 4. Templates and forms.

Block B. Structures and databases

• Practice 5. Safety data sheets.
• Practice 6. Introduction 2D molecular drawing.
• Practice 7. 3D molecular geometry, exploration of conformations, perspectives.
• Practice 8. Atomic and molecular orbitals.
• Practice 9. Analysis of solids structures.
• Practice 10. SciFinder.

Block C. Advanced Excel

• Practice 11. PivotTables.
• Practice 12. Data analysis.
• Practice 13. Advanced regressions.
• Practice 14. Iterative calculations and “Goal Search”.
• Practice 15. Advanced calculations using Solver

Block D. Programming in the field of Chemistry

• Practice 16. Introduction to Python programming and language
• Practice 17. First steps in Python programming.
• Practice 18. Deepening in Python programming.
• Practice 19. Learning to integrate Python codes in chemical fields
• Practice 20. Presentationand evaluation of codes