Enzymes are nature's catalysts, mediating chemical processes in living systems. The study of enzyme function and mechanism includes defining the maximum catalytic rate and affinity for substrate/s (among other factors), referred to as enzyme kinetics. Enzyme kinetics is a staple of biochemistry curricula and other disciplines, from molecular and…

Computational modeling and thinking skill sets were previously relegated to computer scientists and programmers. As a result, computational tools are largely unfamiliar to K-12 science teachers and students. Using Mathematical and Computational Thinking and Developing and Using Models were included in the "Next Generation Science…

A case study of regression analysis based on modeling Gilliland's correlation was described for use in a computational methods course. The case study uses a familiar example to train students in nonlinear least squares regression and to use standardized residual plots for model assessment. Previously published equations for Gilliland's correlation…

In many elementary classrooms nationwide, less and less time is spent on social studies. Lack of attention to social studies is evident in states like New York where teacher evaluations are contingent on students' performance on two subjects: English Language Arts (ELA) and mathematics. In this article, the authors describe their experience…

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic…

A hands-on activity appropriate for first-semester general chemistry students is presented that combines traditional VSEPR methods of predicting molecular geometries with introductory use of molecular modeling. Students analyze a series of previously calculated output files consisting of several molecules each in various geometries. Each structure…

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

The Next Generation Science Standards (NGSS) are composed of three intertwined dimensions--disciplinary core ideas, science and engineering practices, and crosscutting concepts--that provide a foundation for what students should know and be able to do at various grade levels. The eight science practices outlined in the NGSS are critical components…

In this article we examine 2 x 2 first-order systems of ordinary differential equations and show how to identify separatrices for phase plane portraits when the system has a saddle point critical value. We describe how to use a computer algebra system to generate trajectories from contour plots, when possible, and determine the equation of the…

The Madelung constants for binary ionic nanoparticles are determined. The computational method described here sums the Coulombic interactions of each ion in the particle without the use of partial charges commonly used for bulk materials. The results show size-dependent lattice energies. This is a useful concept in teaching how properties such as…

We consider the effect on estimation of simultaneous variable centering and interaction effects in linear regression. We technically define, review, and amplify many of the statistical issues for interaction models with centering in order to create a useful and compact reference for teachers, students, and applied researchers. In addition, we…

Population models are often discussed in algebra, calculus, and differential equations courses. In this article we will use the human population of the world as our application. After quick looks at two common models we'll investigate more deeply a model which incorporates the negative effect that accumulated pollution may have on population.

We introduce a model of radiative transfer in circumstellar dust shells. By assuming that the shell is both isothermal and its thickness is small compared to its radius, the model is simple enough for students to grasp and yet still provides a quantitative description of the relevant physical features. The isothermal model can be used in a…

An overview of a course on modeling and simulation offered at the Nanotechnology Engineering undergraduate program at the University of Waterloo. The motivation for having this course in the undergraduate nanotechnology curriculum, the course structure, and its learning objectives are discussed. Further, one of the computational laboratories…

Two improvements in teaching linear regression are suggested. The first is to include the population regression model at the beginning of the topic. The second is to use a geometric approach: to interpret the regression estimate as an orthogonal projection and the estimation error as the distance (which is minimized by the projection). Linear…