Computational methods in Chemistry and Chemical Engineering

PrISMa*/EPFL offer an online (graduate) course that introduces computational methods for those that would like to gain some knowledge on how these techniques are used. The methods we discuss are general, but the illustrations are from our research on porous materials.  The course is particularly aimed at those that because of the lockdowns of many experimental labs have their course/lab-program disrupted. All the teaching material will be made available through EPFL’s Moodle site.

The course has three units that can be followed separately (each 1 ECTS). There is, however, a common block (1 ECTS) that discusses some of the computational tools we use.

  • Block 0: Computational Carpentry. In this module, we set up the computational environment and learn the basics of the Python programming language and Bash. This module is taught in flipped classroom format. You will find a quiz at the end of the section to test your knowledge and you will need this knowledge to work on the other modules.

The other three blocks introduce:

  • Block 1: Molecular Simulation of Adsorption. In this module we learn how to use molecular simulations to understand and predict adsorption in porous materials.
  • Block 2: Machine Learning. In this module we learn how to use machine learning to predict the gas adsorption in porous materials.
  • Block 3: Data in Chemistry and Electronic Lab Notebooks. In this module we show how electronic lab notebooks can be used to organize data for open science publication and make them accessible for machine learning

Most of the blocks are in the form of a flipped classroom in which the theory lectures are recorded and there will be a Zoom session for discussion.

Start of the course: Each of the blocks has some online material that can be accessed before the starting date of each of the blocks. All the online Zoom sessions take place from 4:00-5:00pm (CET Zürich time).

More information and questions: Prof Berend Smit (

To enroll, please send an e-mail to Ms. Anne Lene Odegaard ( and indicate if you want to take this course for credit or only audit the course.