This chapter illustrates how Jupyter notebooks can be used to create workflows to model chemical, physical, and physicochemical processes. A workflow combines a number of modules into a sequential task list, with tasks including, for example:
This chapter contains sections discussing:
Building and visualizing a molecular structure, primarily using SMILES
Optimizing the molecular structure
Optimizing and visualizing the electronic structure
Finally, a number of different full workflows are discussed, with different chemical processes in mind.