Computational Chemistry as a Course for Students Majoring in the Sciences

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Scopus citations


Computational Chemistry was a senior level undergraduate course offered as an elective for students in science-related majors where they engaged in multiple atomistic level calculations throughout the semester, connecting the properties of the physical systems studied with the code behind the interface. This course was designed to serve students with different needs by anchoring computational chemistry in the coding experience and by addressing several theoretical approaches that could be used in the students' fields of choice. While learning how to code, there were also user-friendly computational packages available to perform calculations on molecules with molecular mechanics and electronic structure calculations, and to explore protein folding with molecular dynamics as a game. The computational chemistry experiences offered earlier in the students' careers and their connection to this course are also discussed.

Original languageEnglish (US)
Title of host publicationUsing Computational Methods to Teach Chemical Principles
EditorsAlexander Grushow, Melissa S. Reeves
PublisherAmerican Chemical Society
Number of pages12
ISBN (Electronic)9780841234208
StatePublished - Jan 1 2019

Publication series

NameACS Symposium Series
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)


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