Computational Chemistry as a Course for Students Majoring in the Sciences

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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
Pages183-194
Number of pages12
ISBN (Electronic)9780841234208
DOIs
StatePublished - Jan 1 2019

Publication series

NameACS Symposium Series
Volume1312
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

Fingerprint

Computational chemistry
Students
Protein folding
Molecular electronics
Molecular mechanics
Electronic structure
Molecular dynamics
Molecules

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Tribe, L. (2019). Computational Chemistry as a Course for Students Majoring in the Sciences. In A. Grushow, & M. S. Reeves (Eds.), Using Computational Methods to Teach Chemical Principles (pp. 183-194). (ACS Symposium Series; Vol. 1312). American Chemical Society. https://doi.org/10.1021/bk-2019-1312.ch013
Tribe, Lorena. / Computational Chemistry as a Course for Students Majoring in the Sciences. Using Computational Methods to Teach Chemical Principles. editor / Alexander Grushow ; Melissa S. Reeves. American Chemical Society, 2019. pp. 183-194 (ACS Symposium Series).
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Tribe, L 2019, Computational Chemistry as a Course for Students Majoring in the Sciences. in A Grushow & MS Reeves (eds), Using Computational Methods to Teach Chemical Principles. ACS Symposium Series, vol. 1312, American Chemical Society, pp. 183-194. https://doi.org/10.1021/bk-2019-1312.ch013

Computational Chemistry as a Course for Students Majoring in the Sciences. / Tribe, Lorena.

Using Computational Methods to Teach Chemical Principles. ed. / Alexander Grushow; Melissa S. Reeves. American Chemical Society, 2019. p. 183-194 (ACS Symposium Series; Vol. 1312).

Research output: Chapter in Book/Report/Conference proceedingChapter

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Tribe L. Computational Chemistry as a Course for Students Majoring in the Sciences. In Grushow A, Reeves MS, editors, Using Computational Methods to Teach Chemical Principles. American Chemical Society. 2019. p. 183-194. (ACS Symposium Series). https://doi.org/10.1021/bk-2019-1312.ch013