Applied Quantum Chemistry for Engineers


Viswanathan, Narasimhan © Copyright: Lehrstuhl fuer Technische Thermodynamik der RWTH Aachen


Narasimhan Viswanathan

Molecular Systems Engineering


+49 241 80 95360



Various computer simulation technologies are used in mechanical and chemical engineering. One of these are quantum mechanical simulations which presently show increasing usage in academic and industrial research, mainly in combustion and chemical engineering. They are used to compute molecular and thermodynamic properties based on molecular structure that have a high potential for the optimization and design of processes. Current applications are, among others: calculation of properties required to model lubrication, fuel injection, ignition and combustion as well as the design of solvents for the production of biofuels, the extraction of drug precursors, and in enzyme-catalyzed chemical reactions. This applied Quantum Mechanics lecture provides basic knowledge for engineers in a field dominates by natural scientists so for. Starting from the basics, we will introduce various methods, with a discussion of their strengths and weaknesses, suitable for all kinds of practically relevant problems. The tutorials will deal mainly with the usage of quantum mechanical software packages to compute the desired properties.


Lecture and Exercise

Lecture :

2 hours

Tutorials :

1 hour

Semester :

Summer Term

Language :



Examination Information

There will be an oral exam. The date can be chosen.