Meeting Minutes

Working Groups

A1. First-week Class Experiences for General Chemistry

• Group report
• Phet simulations
• Additional material relating to Feynman's Atoms in Motion (AIM):
  • Feynman's Atoms in Motion
  • Hendrickson's Reading Assignment
  • Hendrickson's Introductory Lecture

A2. Partnering Theory with Experiment

• Group report
• Andy Marsh's Keto-Enol NMR Experiment in J. Chem. Ed.
  • Have students also calculate Gibbs energy of reaction using Gaussian and compare?

B1. Integrated Laboratory Experiences: Cis-Trans Isomerization in an Azo Dye

• Jon Dudek's Experiment: Laboratory Description, TA Instructions, Reference
• Gaussian Output Files: Cis, Trans, TS, TS movie, JMol Structures
• Structures: Cis, Trans, TS

B2. Using Jupyter Notebooks

• This group experimented with both locally stored Jupyter notebooks (via Anaconda) and remotely stored ones (using WebMO and MyBinder).

Participant Presentations

Basu, Swarna

• Gaussian-based Laboratory Exercises in Physical Chemistry
• Gaussian Activities: Intro, VibRot, Thermo, Group Theory, Quiz

Clarke, Don

• Calculation of coupling constants, using Gaussian, agree with experiment much better than those for chemical shifts

Frisch, Michael

• Tools for Interfacing and Scripting with Gaussian

Hendrikson, Heidi

• Adapting the Compute-to-Learn Pedagogy to a Liberal Arts College

Polik, William

• Wednesday: Hands-On WebMO Workshop
• Thursday: Integrating Computational Chemistry throughout the Curriculum Using WebMO

Salter, Carl

• Introducing molecular models

Tribe, Lorena

• Effect of water on the adsorption of CO2 to clay mineral clusters

Planning Session

1. Group A1 will share results of implementation with everyone in December 2019.
2. MoleCVUE members will attempt to submit abstracts to the Spring National Mtg (Philadelphia, 2020)
3. Individual members will be asked to attend regional ACS meetings and give a MoleCVUE talk
4. MoleCVUE 2020 will be at Moravian (early June)
5. MoleCVUE 2021 will be at SUNY Oneonta