Jacobs Science Building (JSB) - 357

Jason Sonnenberg & Angela Migues, Organizers,

Implementing computational chemistry in undergraduate and high school learning spaces remains challenging and nontrivial for chemical educators at all levels. This workshop aims to remove barriers and empower participants with the tools and experience they need to integrate computational chemistry activities into their learning space. Through computer-based demonstrations and hands-on activities using WebMO, participants learn how to incorporate computational activities into their curriculum. WebMO is a free/low cost, web-based interface for performing computational chemistry calculations without the need for additional computer hardware or software. Workshop facilitators provide participants with example activities ready for use in high school and undergraduate chemistry courses, including exercises for each chemical  subfield (organic, physical, inorganic, etc.). Emphasis is placed on system setup, submitting computations, along with interpreting and visualizing results. In addition, practical issues related to working with computation are addressed. A question/answer period with MoleCVUE experts is included.

Participants are strongly encouraged to bring a laptop or a smartphone.

All times are in Eastern Standard Time (EST)

WebMO server

8:30 AM - 8:50 AM

• Introductory Remarks

• Introduction to WebMO James Foresman

8:50 AM - 9:05 AM

• Exploring Molecular Orbitals with WebMO and Gaussian Kevin Range

9:05 AM - 9:20 AM

• Building Molecules - C4H4 activity Heidi Hendrickson

9:20 AM - 9:30 AM

• Break & Prepare for Breakout Session 1

9:30 AM - 10:20 AM

• Breakout Session 1:

  • Thermochemistry (Physical)

  • VSEPR (Introductory)

  • N vs O protonation (Organic/Analytical)

  • Conformational Analysis (Introductory/Organic/Biochemistry)

10:20 AM - 10:30 AM

• Closing & Reflection for Breakout Session 1

10:30 AM - 10:40 AM

• Break & Prepare for Breakout Session 2

10:40 AM - 11:30 AM

• Breakout Session 2:

  • Solubility (Introductory/Organic)

  • Bond Stretching (Physical)

  • Group Theory (Inorganic)

  • Choose/Create your own activity

11:30 AM - 11:45 AM

• Closing & Reflection for Breakout Session 2