Book contents
- Frontmatter
- Contents
- Acknowledgments
- 1 Introduction
- 2 Basic Python Usage
- 3 Strings
- 4 Lists and Loops
- 5 Comparisons and Flow Control
- 6 Functions
- 7 Data Structures
- 8 File Input/Output
- 9 Basic NumPy
- 10 Graph Plotting with Matplotlib
- 11 The Steady-State Approximation
- 12 Liquid–Vapor Equilibrium
- 13 Jupyter Notebook
- 14 LaTeX
- 15 Chemistry Databases and File Formats
- 16 More NumPy and Matplotlib
- 17 Thermodynamic Cycles
- 18 Vectors, Matrices and Linear Algebra
- 19 Linear Least Squares Fitting I
- 20 Linear Least Squares Fitting II
- 21 Numerical Integration
- 22 Optimization with scipy.optimize
- 23 Vibrational Spectroscopy
- 24 The Morse Oscillator
- 25 Solving Ordinary Differential Equations
- 26 The Oregonator
- 27 Root-Finding with scipy.optimize
- 28 Rotational Spectroscopy
- 29 Peak Finding
- 30 Fitting the Vibrational Spectrum of CO
- 31 pandas
- 32 Simulating a Powder Diffraction Spectrum
- 33 The Hückel Approximation
- 34 Nonlinear Fitting and Constrained Optimization
- 35 SymPy
- 36 Molecular Orbital Theory for H2+
- 37 Approximations of the Helium Atom Electronic Energy
- 38 Computational Chemistry with Psi4 and Python
- 39 Atomic Structure
- 40 Solutions
- Index
Acknowledgments
Published online by Cambridge University Press: 12 October 2023
Book contents
- Frontmatter
- Contents
- Acknowledgments
- 1 Introduction
- 2 Basic Python Usage
- 3 Strings
- 4 Lists and Loops
- 5 Comparisons and Flow Control
- 6 Functions
- 7 Data Structures
- 8 File Input/Output
- 9 Basic NumPy
- 10 Graph Plotting with Matplotlib
- 11 The Steady-State Approximation
- 12 Liquid–Vapor Equilibrium
- 13 Jupyter Notebook
- 14 LaTeX
- 15 Chemistry Databases and File Formats
- 16 More NumPy and Matplotlib
- 17 Thermodynamic Cycles
- 18 Vectors, Matrices and Linear Algebra
- 19 Linear Least Squares Fitting I
- 20 Linear Least Squares Fitting II
- 21 Numerical Integration
- 22 Optimization with scipy.optimize
- 23 Vibrational Spectroscopy
- 24 The Morse Oscillator
- 25 Solving Ordinary Differential Equations
- 26 The Oregonator
- 27 Root-Finding with scipy.optimize
- 28 Rotational Spectroscopy
- 29 Peak Finding
- 30 Fitting the Vibrational Spectrum of CO
- 31 pandas
- 32 Simulating a Powder Diffraction Spectrum
- 33 The Hückel Approximation
- 34 Nonlinear Fitting and Constrained Optimization
- 35 SymPy
- 36 Molecular Orbital Theory for H2+
- 37 Approximations of the Helium Atom Electronic Energy
- 38 Computational Chemistry with Psi4 and Python
- 39 Atomic Structure
- 40 Solutions
- Index
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- Python for Chemists , pp. xi - xiiPublisher: Cambridge University PressPrint publication year: 2023