Northwestern University Initiative for Teaching NanoSciences (NUITNS): An approach for teaching computational chemistry to engineering undergraduate students

Tomekia Simeon, Christine M. Aikens, Baudilio Tejerina, George C. Schatz

Research output: Contribution to journalArticle

7 Citations (Scopus)


The Northwestern University Initiative for Teaching Nanosciences (NUITNS) at Web site combines several tools for doing electronic structure calculations and analyzing and displaying the results into a coordinated package. In this article, we describe this package and show how it can be used as part of an upper-level quantum chemistry course that is specifically aimed at undergraduate engineering students. Two assignments are described: one concerned with the thermodynamic properties of molecules and the thermochemistry of chemical reactions, and the other concerned with the optical and chemical properties of doped nanodiamonds. Both assignments are aimed at helping students gain practice with computational chemistry software while at the same time seeing applications that are of practical significance for engineering studies.

Original languageEnglish
Pages (from-to)1079-1084
Number of pages6
JournalJournal of Chemical Education
Issue number8
Publication statusPublished - Aug 1 2011



  • Chemical engineering
  • Computational chemistry
  • Computer-based learning
  • Curriculum
  • Molecular modeling
  • Molecular properties/structure
  • Nanotechnology
  • Quantum chemistry
  • Thermodynamics
  • Upper-division undergraduate

ASJC Scopus subject areas

  • Chemistry(all)
  • Education

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