Coding for Chemists - Benjamin J. Lear

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Biographie:
Software Stack&rdquo...

Sommaire:
Who This Book is For

How to Read This Book

Acknowledgments

Part 1: Saving Time and Aggravation

Chapter 0: Simplifying Repetitive Calculations

0.0 Problem

0.1 Solution

Chapter 1: Automating Repetitive Calculations

1.0 Problem

1.1 Solution

1.2 Code

Chapter 1 Exercises

Chapter 2: Automating the Plotting of Data

2.0 Problem

2.1 Solution

2.2 Code

Chapter 2 Exercises

Chapter 3: Plotting Multiple Data Sets

3.0 Problem

3.1 Solution

3.2 Code

Chapter 3 Exercies

Chapter 4: Generating Molecular Structures and Annotating Plots

4.0 Problem

4.1 Solution

4.2 Code

Chapter 4 Exercises

Part 2: Modeling and Fitting Data

Chapter 5: Fitting Equations to Data

5.0 Problem

5.1 Solution

5.2 Code

Chapter 5 Exercises

Chapter 6: Fitting Data with Multiple Components

6.0 Problem

6.1 Solution

6.2 Code

Chapter 6 Exercises

Chapter 7: Fitting Simulations to Data

7.0 Problem

7.1 Solution

7.2 Code

Chapter 7 Exercises

Chapter 8: Simulating Chemical Kinetics

8.0 Problem

8.1 Solution

8.2 Code

Chapter 8 Exercises

Part 3: Analyzing Numerical Data

Chapter 9: Integrating Data Numerically

9.0 Problem

9.1 Background

9.2 Solution

9.3 Code

Chapter 9 Exercises

Chapter 10: Smoothing Data Responsibly

10.0 Problem

10.1 Solution

10.2 Code

Chapter 10 Exercises

Chapter 11: Interpolating Between Data Points

11.0 Problem

11.1 Background

11.2 Solution

11.3 Code

Chapter 11 Exercises

Chapter 12: Finding Peaks

12.0 Problem

12.1 Background

12.2 Solution

12.3 Code

Chapter 12 Exercises

Chapter 13: Computing Numerical Derivatives

13.0 Problem

13.1 Solution

13.2 Code

Chapter 13 Exercises

Part 4: Reporting and Sharing Results

Chapter 14: Producing Structured Data Files

14.0 Problem

14.1 Writing a CSV File

14.2 Code to Produce a CSV File

14.3 Writing a Microsoft Word File

14.4 Code to Produce a DOCX File

Chapter 14 Exercises

Chapter 15: Reading, Editing, and Writing Excel Files

15.0 Problem

15.1 Solution

15.2 Code

Chapter 15 Exercises

Chapter 16: Automating Basic Image Processing

16.0 Problem

16.1 Solution

16.2 Code

Chapter 16 Exercises

Part 5: Moving Beyond This Book

Chapter 17: Thinking About Your Next Steps

17.1 Managing Research Projects

17.2 Incorporating Advanced Analysis

17.3 Expanding Your Coding Toolset

17.4 Sharing Your Research Products

17.5 Finding Instruction Not Covered in this Book

Chapter 17 Exercises

Part 6: Technical Details

Chapter A: Computers

A.0 A Computer Is Not Just a Laptop or a Rack of Servers

A.1 Computers Convert Input Data Into Output Data

A.2 You Are Used to Working with a &ldquo...