This is a hands-on course file for “Computational Chemistry” classes using Materials Square.
It is a curriculum designed for chemistry or chemical engineering undergraduate students.
Each lab requires computation time ranging from a minimum of 5 minutes (for DFT calculations) to a maximum of 4 hours (for MD calculations).
If combined with theoretical education, it can be utilized over a 7-8 week course.
The list of computational exercises is as follows.
[Lab.1] Quantum Chemistry
[Lab.2] Structural Isomer
[Lab.3] Vibrational analysis
[Lab.4] UV-Visible Spectroscopy
[Lab.5] Energy Pathway
[Lab.6] Glass Transition Temperature
[Lab.7] Viscosity
Download Lab.2 Material: MatSQ_for_class_Chemistry_W2.pdf (3.0 MB)