Materials Square for Chemistry

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

MatSQ_for_education-Chemistry.pdf (14.6 MB)