Computer Modeling Module: Chemical Reaction Simulation using SIESTA

By Lan Li

Boise State University

Published on


This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.

Learning outcomes:

Get familiar with SIESTA tool and activation energy calculation for chemical reaction.


Chemical reaction between H2 and O2 forms H2O.


• Energy cost to break a H-H bond – Contribution to activation energy

• Binding energy for HO-H bond

Cite this work

Researchers should cite this work as follows:

  • Lan Li (2017), "Computer Modeling Module: Chemical Reaction Simulation using SIESTA,"

    BibTex | EndNote


Tanya Faltens

Purdue University