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About this Book

Introduction

CH40208 course contents
- Week 1
- Week 2
- Week 3
- Week 4
- Week 5
- Week 6
- Week 7
- Week 8

Jupyter Notebooks

What is a Jupyter Notebook?
Getting started with Noteable
The Jupyter Notebook interface

Python

Python First, Computational Chemistry Later
Why We Encourage Typing Out the Code Examples
Using Python as a calculator
Getting started with strings
Print statements
Types
Variables
- Naming Conventions for Variables
Arithmetic
Lists
Loops
Tuples
Dictionaries
- Iterating over Dictionaries
Functions
Comparisons and Flow Control

Working with Data

NumPy
- More NumPy functions
Matplotlib
File input and output
Synoptic exercises
- Modelling the Hydrogen Emission Spectrum
Model Fitting

Good Practice

Writing readable code
Modularisation
Markdown

Computational Chemistry Methods

Geometry Optimisation
Molecular Dynamics
Monte Carlo Simulation

Example Coursework Notebooks

Determination of the HCl bond length by IR spectroscopy

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Week 3

Contents

Working with Data

Week 3#

Working with Data#

NumPy
Matplotlib
File IO
Synoptic Exercises

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Week 2

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Week 4

Contents

Working with Data

By Andrew R. McCluskey & Benjamin J. Morgan

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