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…

The process of diffusion is intimately related to random molecular displacement and is central to many problems in chemistry. Here, we provide an intuitive derivation of the diffusion equation based on the analysis of the random trajectories of particles generated and plotted by simple MATLAB and Python scripts. The codes are very simple and…

Human-driven carbon emissions have resulted in increased levels of dissolved carbon dioxide in the Earth's oceans. This dissolved carbon dioxide reacts with water to form carbonic acid, which impacts ocean acidity as well as the solubility of carbonate-containing compounds, with far-reaching impacts on marine ecosystems and the human communities…

Electrochemistry is a branch of chemistry concerned with the interrelation of electrical and chemical effects, in which mathematical equations are employed to describe the fundamental principles of electrode processes and measurement methods. In this work, we present a graphical simulation that provides visual observations of dynamical behavior…

This paper shows a method for integrating computer programming into a standard physical chemistry laboratory sequence to augment student data analysis abilities and allow them to carry programming skills forward to other courses. The Python programming language is used, taking advantage of the pedagogical benefits of Jupyter notebooks, primarily…

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…

Introducing elementary concepts of nuclear magnetic resonance spectroscopy (NMR) to a beginner can be challenging. Using an interactive graphical platform can greatly aid in demonstrating key concepts in such cases. This paper aims to bridge this gap in teaching basic NMR spectroscopy through simple standalone interactive Python programs or a…

Laboratory automation and data science are valuable new skills for all chemists, but most pedagogical activities involving automation to date have focused on upper-level coursework. Herein, we describe a combined computational and experimental lab suitable for a first-year undergraduate general chemistry course, in which these topics are…

Machine learning, a subdomain of artificial intelligence, is a widespread technology that is molding how chemists interact with data. Therefore, it is a relevant skill to incorporate into the toolbox of any chemistry student. This work presents a workshop that introduces machine learning for chemistry students based on a set of Python notebooks…

Students completing undergraduate majors in chemistry are not typically required to undergo formal training in computer programming or coding. As a result, many chemistry students are graduating without skills in understanding, writing, or manipulating computer code. This skills gap places students at a disadvantage, considering the widespread and…

The advance of digital technology presents an opportunity to equip students with relevant skill sets as "Scientists of the Future" who are able to utilize knowledge at the interface between various disciplines. In this technology report, an open source programming language is used to automate a simple laboratory experiment commonly…

The increasing integration of software and automation in modern chemical laboratories prompts special emphasis on two important skills in the chemistry classroom. First, students need to learn the technical skills involved in modern scientific computing and automation. Second, applying these techniques in practice requires effective collaboration…

In undergraduate physical chemistry, Schrödinger's equation is solved for a variety of cases. In doing so, the energies and wave functions of the system can be interpreted to provide connections with the physical system being studied. Solving this equation by hand for a one-dimensional system is a manageable task, but it becomes time-consuming…

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…