Skip to main content

Ctrl+K

About this Book

Introduction

CH40208 course contents
- Week 1
- Week 2
- Week 3
- Week 4
- Week 5
- Week 6
- Week 7
- Week 8
- Week 9

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
Advanced Loop Control

Working with Data

NumPy
Matplotlib
LaTeX Formatting
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
Working with vectors and matrices

Example Coursework Notebooks

Determination of the HCl bond length by IR spectroscopy

Planning Your Code

Planning Your Code and Writing A Code Schematic

Reference

Adding Files to Noteable

Exercise Worked Examples

Week 1
Week 2
Week 3
- NumPy
- Synoptic Exercises

.md

Week 3

Contents

Working with Data

Week 3#

Working with Data#

NumPy
Matplotlib
LaTeX for mathematical expressions
File IO
Synoptic Exercises

previous

Week 2

next

Week 4

Contents

Working with Data

By Andrew R. McCluskey & Benjamin J. Morgan

© Copyright 2023.