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

摘要

The Northwestern University Initiative for Teaching Nanosciences (NUITNS) at nanohub.org 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.