ChE-609(4) / 1 credit

Teacher(s): Patiny Luc, Vacat ., Smit Berend

Language: English

Remark: Next time: January 2021


Every year


This course will have three components: Molecular Simulation, Electronic Laboratory Notebooks, and Machine learning. The focus of the course is applications to microporous materials (metal organic frameworks, zeolites, covalent organic frameworks) and is aimed at non-computational chemists.



electronic laboratory notebooks

Learning Prerequisites

Required courses

Basic thermodynamics and some basic knowledge on computational methods (e.g., Matlab or programming)



Learning Outcomes

By the end of the course, the student must be able to:

  • Apply and understand some of the computational methods discussed in the course

Assessment methods

2021: marked on their contribution to the user guides and suggestions of improvements

In the programs

  • Exam form: Project report (session free)
  • Subject examined: Computational method in Chemistry and Chemical Engineering-Data in Chemistry and Electronic Lab Notebooks
  • Lecture: 7 Hour(s)
  • Project: 14 Hour(s)

Reference week