MoleCVUE Resources

Upcoming Events

MoleCVUE 2022

Looking to bring computation to your chemistry learning space? Get help and feedback from a vibrant community of chemical educators with decades of experience at our annual workshop.

  • Location:

  • Dates:

    • June 15 - 17

  • Format:

    • Hybrid - in person & online

MoleCVUE 2021

  • Location:

  • Dates:

    • June 16 - 18

  • Chair:

    • Carl Salter

  • Format:

    • Hybrid - in person & online via Zoom

  • Housing:

    • Residence hall rooms are available

  • Tentative Schedule (in EDT):

    • Wednesday 6/16

      • 10 am Introduction to WebMO & Gaussian

      • Noon - Lunch on your own

      • 1 pm Welcome & Introductions

        • Computational Chemistry: Review of MoleCVUE's activity template

      • 2 pm Group work - activity evaluation

        • Are the objectives & directions clear?

        • Do the instructions work?

        • Are the results consistent with the web page archive?

      • 3:30 pm Group reports & discussion

        • How can the MoleCVUE template be improved?

        • How generally applicable is it to computational problems?

      • 4:30 pm Brainstorm

        • Proritizing next activities to develop

      • 5:30 pm Depart for Carl's house

    • Thursday 6/17

      • 8 am Breakfast in CHS 206

      • 9 am Group work - activity development

      • 11 am - Group reports

      • Noon - Lunch on your own

      • 1 pm WebMO intro?

      • 2 pm Creating archival web pages using WebMO

      • 3 pm Group work - activity development

      • 5:30 pm Depart for BrewWorks

    • Friday 6/18

      • 8 am Breakfast in CHS 206

      • 9 am Group reports

      • 11 am Round Robin - "Ask someone a question"

      • 11:45 am Closing - Invitation to SUNY Oneonta in 2022

      • Noon Business meeting

      • 1:30 pm Moravian Physical Chemistry laboratory tour, if there is interest

Computational Chemistry in the Curriculum

A curated list of resources for incorporating computational chemistry into the curriculum. As a continuous work in progress , this list may contain omissions that are purely accidental. Please feel free to send missing links or new material to MoleCVUE.

Accreditation

Computational activities grouped by chemistry course.

Basis Sets

Need a particular basis set for an element? Here's where to find them.

Course Materials

Whether you're designing a small module or an entire course, these syllabi, slides, exams and assignments are good points of reference.

Databases

Designing a new activity and want to check your results against known experimental and theoretical values?

Hardware

These sites eliminate the need for a local cluster.

Computational pedagogy grouped by delivery method.

Online Texts

These digital texts maybe helpful for more than just online courses.

Software

A large amount of computational chemistry software exists and keeping track of it can be tricky.

Videos

These videos are helpful both inside and outside a flipped classroom environment.