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American Chemical Society LogoEach Spring the CCCE hosts online discussions of recent work of relevance to the use of computers in chemical education. The authors of each paper are available to discuss their work with the community on the days assigned to their papers, and both the papers and discussion are archived on our site. You do not need to be a member of ACS, CHED or the CCCE to participate in these discussion, but need to set up a free account by contacting the site moderator, Bob Belford at  

 Discussion Schedule

Newsletter Articles

Abstracts of Papers

Tanya Gupta, Department of Chemistry & Biochemistry, South Dakota State University, Brookings, SD

Understanding of Stoichiometry is crucial for students pursuing various chemistry courses and aspiring for majors that require basic understanding of chemistry. It is important to provide several avenues to students in classroom, laboratory settings, and online through interactive visual tools to strengthen their understanding. Specifically new simulation models that are student centered need to be developed and explored. Through this paper the usefulness of an innovative simulation called Combustion Lab is explored.  The paper provides an introduction to a new-student centered model of Simulation Design that incorporates Learning Cycle Approach and knowledge evaluation throughout the simulation.

Karsten Theis, Department of Chemical and Physical Chemistry, Westfield State University, Westfield, MA.

The best tutors are humans who give a student the appropriate amount of guidance necessary for learning while helping the student stay confident, motivated and focused. So-called intelligent tutoring systems, trying to replicate the discipline-specific and the psychological dimensions of expert human tutoring, require enormous investments and are not accessible to the larger student population. In a six-month sabbatical effort, I created PQtutor, a free online tutor designed to help students work out homework problems closely related to worked examples they already studied. The software is built on top of an online calculator for science learners (J. Chem. Educ., 2015, 92, 1953–1955) and uses problems from an open textbook, making PQtutor accessible in terms of both technology and cost. PQtutor works by comparing student input to a model answer in order to generate prompts for finding a path to the solution and for correcting mistakes. The feedback is in the form of questions from a virtual study group suggesting problem-solving moves such as accessing content knowledge, reviewing the worked examples, or thinking about the meaning of the question and the answer. In cases where these moves have been exhausted but the problem remains unsolved, the tutoring system suggests seeking intelligent human help.

Xavier Prat-Resina, Department of Chemistry, University of Minnesota Rochester, Rochester, MN.

General Chemistry covers a wide variety of structure-property relationships that rely upon electronic, atomic, crystal or molecular structure. Often these submicroscopic factors come into conflict: What has a higher boiling point, methanol or hexane? What atom has a larger radius, Li or Mg? O or Cl? A good strategy to address these “conflicting factors” is giving students experimental data at different points of the learning sequence and allow them to identify the patterns as well as identify the limit of predictability of such patterns.

ChemEd X Data” is a web interface developed by the author (,  J. Chem. Educ, 2014, 91, 1501). This tool was designed for chemistry students to navigate, filter and graphically represent chemical and physical data. It can assist students at identifying trends in structure-property relationships, they can create controlled experiments to test a relationship as well as investigating how different molecular factors may affect a single macroscopic property. In particular, since the site offers unstructured but dynamically searchable data, it is designed to have students learn control of variable strategies (CVS) which are activities that require self-regulation and self-evaluation skills for its successful completion.

In this paper, students complete a common sequence of activities related to structure-property relationships using ChemEd X Data at different points of a General Chemistry semester. Student performance is analyzed through a common sequence of questions in different topics with the objective of understanding which activities require a higher cognitive skill, as well as identify the type of student background that correlates with success in the activities and in the course in general.

Natalie Ulrich, College of Arts and Sciences, Maryville University, St. Louis, MO.
Thomas Spudich, College of Arts and Sciences, Maryville University, St. Louis, MO.
Eileen Kowalski, Department of Chemistry and Life Science, United States Military Academy, West Point, NY.
Melinda Z. Kalainoff, Department of Chemistry and Life Science, United States Military Academy, West Point, NY.

We discuss our use of SageMathCell, a web-based, open-source math-solver, in conjunction with the systematic method, to solve problems involving multi-variable equilibrium reactions while avoiding the use of simplifying approximations. Students initially face a steep learning curve, but after about a week are able to solve fairly complex equilibrium problems in just minutes.  We find this to be an excellent first introduction to coding, which students will likely encounter elsewhere in their academic or work careers. For those instructors who use traditional “ICE” tables but still want to give their students exposure to coding, we also provide a representative example of simple SageMath code.

Danielle Cass, Department of Chemistry, Reed College, Reed, OR.
Chester Ismay, Data Camp,, New York, NY.

In 2015 general chemistry at Reed (CHEM 101/102) made the decision to switch from a spreadsheet data analysis system to using the RStudio platform to perform all data analysis and visualization.  At the time, the motivation was a frustration with spreadsheet data visualization and an instructional technologist who specialized in R.  Since then it has become clear that giving students skills in using R is also an integral part of their education.  An editorial in C&EN news recently said that the future of chemistry will include directly working and talking with machines (1).  The author goes on to say, “Unfortunately, few chemists can actually code, let alone program a robot or write an algorithm” (1). This paper describes what we have done and hope to do to give the students at Reed College an introduction to coding, data analysis, and the RStudio platform.