Psi4Education: Computational Labs Using Free Software

A collection of computational activities using Psi4. Some activities can be completed on the Psi4 GUI. Others can be completed in a Jupyter Notebook (login first at the top right using an educational email). The Psi4education repo is automatically installed on ChemCompute's Jupyter Notebooks. You can manualy update it (re-clone).

Francesco Evangelista's Quantum Chemistry Lab Course (Emory University)

An entire Quantum Chemistry class using Psi4 in a Jupyter Notebook. use this link to clone the github repository for the class to ChemCompute. Make sure you are logged in with an educational account first.

POGIL-PCL: Making the Physical Chemistry Lab Course an engaging and meaningful learning experience.

A community of educators who were interested in using the POGIL methodology to create inquiry-based experiments that asked students to think about how to do an experiment, what data they should acquire, how it should be modeled, and what the results mean. All POGIL-PCL experiments are located on a Google Drive that you must request access to

POGIL-PCL Experiments using ChemCompute include:

• What Makes a Valence Electron a Valence Electron? (QM)
• Computational Thermochemistry (How can we measure a reaction enthalpy without going into the lab?) (QM)
• Aromaticity! What is it good for? (QM)
• What factors govern the escapability of a molecule from a liquid? (MD)
• Molecular Dynamics of Ions in Water (Water water everywhere -- is it all the same?) (MD)

All POGIL-PCL experiments are located on a Google Drive that you must request access to

Enhancing Science Courses by Integrating Python (ESCIP)

ESCIP is a collaborative dedicated to providing easy access to Jupyter Notebooks for chemistry, physics and astronomy education. We aim to build faculty networks and facilitate the sharing of instructional modules through virtual and in-person workshops, as well as a repository of Jupyter Notebooks for educators and students.

ℼper: PCHEM INSPIRED PEDAGOGICAL ELECTRONIC RESOURCE

A collection of electronic resources for Physical Chemistry. Created by Steve Singleton at Coe College.

Computational Labs for GAMESS (French)

Laboratoire de Modélisation by Stéphane Humbel, Aix Marseille Université. Covers Optimization, geometry constraints, vibrational and thermochemical analysis using GAMESS.