Integrating Computational Chemistry into a Course in Classical Thermodynamics

Sheridan R. Martini, Cynthia J Hartzell

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long thermodynamics course is proposed in this paper. With the introduction to a computational chemistry program earlier in their undergraduate curriculum, students are given more opportunity to appreciate the vast applications and benefits of the science. The structure of the out-of-class assignments has been modified over the course of three semesters in order to improve correlation with lecture material and focus the goals of each lesson.

Original languageEnglish (US)
Pages (from-to)1201-1203
Number of pages3
JournalJournal of Chemical Education
Issue number7
StatePublished - Apr 15 2015


  • Computational Chemistry
  • Computer-Based Learning
  • Physical Chemistry
  • Upper-Division Undergraduate

ASJC Scopus subject areas

  • General Chemistry
  • Education


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