In this article, we describe a fully computational laboratory exercise that results in an increase of students' understanding of what quantum chemical geometry optimization calculations are doing to find minimum energy structures. This laboratory exercise was conducted several times over multiple years at a small private undergraduate institution,…

The purpose of the study was to examine the effects of students' conceptual understanding of chemical concepts and mathematical processing skills on algorithmic problem-solving skills. The sample (N = 554) included grades 9, 10, and 11 students in Turkey. Data were collected using the instrument "MPC Test" and with interviews. The MPC…

Details ab initio crystal orbital calculations using all-trans-polyethylene as a model. Describes calculations based on various forms of translational symmetry. Compares these calculations with ab initio molecular orbital calculations discussed in a preceding article. Discusses three major approximations made in the crystal case. (CW)

In this article, the third part of a series, the results of ab initio polymer calculations presented in part 2 are discussed. The electronic structure of polymers, symmetry properties of band structure, and generalizations are presented. (CW)