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…

Data science is becoming a mainstay in research. Despite this, very few STEM graduates matriculate with basic formal training in programming. The current lesson plan was developed to introduce undergraduates studying chemistry or biology to chemoinformatics and data science in medicinal chemistry. The objective of this lesson plan is to introduce…

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…

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…

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…

In order to improve the accessibility and user friendliness of an accurately pretrained stacking ensemble machine learning regressor used to predict sulfate levels (mg/L) in Acid Mine Drainage (AMD), a Graphical User Interface (GUI) was developed using Python by combining human input with ChatGPT and deployed in the Jupyter Notebook environment.…

Herein, we present a program implemented in Python that utilizes a simple complete-search algorithm to determine the geometry of a lanthanide-substrate (LS) complex. The program serves as a practical project in a programming course for chemistry students, specifically aimed at illustrating fundamental concepts such as decision-making, repetition,…

We present a detailed yet easy-to-follow discussion of the mathematical treatment of time-resolved spectroscopic data in a model-based approach. This is accompanied and complemented by an example of a colorful and pedagogically rich chemical reaction: the permanganate oxidation of sugars in basic aqueous media (often known as the chameleon…

With the growing desire to incorporate data science and informatics into STEM curricula, there is an opportunity to integrate research-based software and tools (e.g., Python) within existing pedagogical methods to craft new, accessible learning experiences. We show how the open-source Jupyter Book software can achieve this goal by creating a…

A student-led mathematics bootcamp has been designed and implemented to help foster community building, improve confidence in mathematical skills, and provide mathematical resources for incoming physical chemistry doctoral students. The bootcamp is held immediately before the start of the first semester of graduate school and uses an active…

The plate and frame filtration experiment is one of the essential experiments performed by undergraduate students during their practical education. While this experiment often relies on the conventional manual recording of data and calculation, there are frequent problems with data collection because capturing transient data of filtrate volume and…

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…