We report a molecular modeling study for undergraduate students aimed at carrying out an analysis of small molecules using a systematic conformational search with VEGA ZZ, a freely available software program. Conformational analyses were performed using a systematic search based on variations of torsion angles. First, the conformations of n-butane…

Scientific computing and computer literacy are increasingly important skills for chemistry students to learn, but despite this need, there is an absence of chemistry-specific texts available for teaching the subject. This article introduces a freely available textbook released under a Creative Commons license for use in an undergraduate scientific…

UC Merced's upper-division analytical chemistry course has been modified to include a series of Jupyter notebooks intended to introduce chemistry students to the Python computer language. These Jupyter notebooks were designed to cover a wide variety of topics common to quantitative and instrumental analysis. Assuming no prior programming…

Classroom response systems are an important tool in many active learning pedagogies. They support real-time feedback on student learning and promote student engagement, even in large classrooms, by allowing instructors to solicit an answer to a question from all students and show the results. Existing classroom response systems are general purpose…

Principal component analysis (PCA) is one of the most important and powerful methods in chemometrics as well as in a wealth of other areas. Running a PCA results in two main elements, the score plot and the loading plot; the score plot provides the location of the samples, and the loading plot indicates correlations among variables, the trends in…

An open-source electrochemistry simulation package has been developed that simulates the electrode processes of four reaction mechanisms and two typical electroanalysis techniques: cyclic voltammetry and chronoamperometry. Unlike other open-source simulation software, this package balances the features with ease of learning and implementation and…