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Python for Chemists

Chapters

8. File Input/Output
9. Basic NumPy
10. Graph Plotting with Matplotlib
12. Liquid–Vapour Equilibrium
14. LaTeX
19. Linear Least Squares Fitting I
28. Rotational Spectroscopy
29. Peak Finding
30. Fitting the Vibrational Spectrum of CO
31. pandas
- Examples 3
- Problems 1
32. Simulating a Powder Diffraction Spectrum
34. Nonlinear Fitting and Constrained Optimization
39. Atomic Structure

8. File Input/Output
9. Basic NumPy
10. Graph Plotting with Matplotlib
12. Liquid–Vapour Equilibrium
14. LaTeX
19. Linear Least Squares Fitting I
28. Rotational Spectroscopy
29. Peak Finding
30. Fitting the Vibrational Spectrum of CO
31. pandas
- Examples 3
- Problems 1
32. Simulating a Powder Diffraction Spectrum
34. Nonlinear Fitting and Constrained Optimization
39. Atomic Structure

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Python for Chemists
31. pandas

31. pandas

Examples (3)

E31.1The Melting and Boiling Points of the Elements
E31.2Reaction Gibbs Free Energy and Equilibrium Constants
E31.3Simulated Rovibrational Spectra of Diatomics

Problems (1)

P31.1The rovibrational spectrum of HCl

Companion site to Learning Scientific Programming with Python and Python for Chemists by Christian Hill (Cambridge University Press).