Gaussian-2-Blender is an open-source application programming interface (API) written in Python that allows for the conversion of Gaussian input files to 3D objects of different formats. This new tool was developed in response to the shortcomings of available programs to import Gaussian calculations into augmented reality (AR) or virtual reality…

Proper sampling techniques are of the utmost importance in obtaining accurate and precise results in chemical analysis. A Python language computer simulation providing fast feedback on sampling concepts and statistics was delivered to students through Google Colab. Students used the simulation to aid in their exploration of sampling and sampling…

An integrated inorganic chemistry laboratory experience focusing on heterogeneous electrocatalysis with nickel (Ni)- and cobalt (Co)-based electrocatalysts is designed for upper-division, major-level chemistry students. In this laboratory, students will be guided through the fabrication of an indium tin oxide (ITO)-coated glass working electrode,…

Chemistry simulations using interactive graphic user interfaces (GUIs) represent uniquely effective and safe tools to support multidimensional learning. Computer literacy and coding skills have become increasingly important in the chemical sciences. In response to both of these facts, a series of Jupyter notebooks hosted on Google Colaboratory…

Computational chemistry instructional activities are often based around students running chemical simulations via a graphical user interface (GUI). GUI-based activities offer many advantages, as they enable students to run chemical simulations with a few mouse clicks. Although these activities are excellent for introducing students to the…

We present a simple procedure to make an augmented reality app to visualize any chemical 3D model. The molecular structure may be based on crystallographic data or from computational modeling. This guide is made in such a way that no programming skills are needed, and the procedure uses free software and provides a way to visualize 3D structures…

Computational thinking is a component of the Science and Engineering Practices in the Next Generation Science Standards, which were adopted by some states. We describe the activities in a high school chemistry course that may develop students' computational thinking skills by primarily using Excel, a widely available spreadsheet software. These…

Thermodynamic processes are complex phenomena that can be understood as a set of successive stages. When treating processes, classical thermodynamics (and most particularly, the Gibbsian formulation, predominantly used in chemistry) only pays attention to initial and final states. However, reintroducing the notion of process is absolutely…

The Scientific Computing for Chemists course taught at Wabash College teaches chemistry students to use the Python programming language, Jupyter notebooks, and a number of common Python scientific libraries to process, analyze, and visualize data. Assuming no prior programming experience, the course introduces students to basic programming and…