As a widely applied theory that has found success across many fields, density functional theory (DFT) is largely taught. Typically, the most effective way to convey DFT concepts is through illustrative examples that are currently lacking in available resources. In this work, we demonstrate total energy calculations for H[subscript 2] using…

Chemistry students are passionate about using their learning to contribute toward a sustainable future, yet they feel unprepared to make green and sustainable practical decisions informed by industry-relevant tools. Most green chemistry metrics are mass-based, which do not estimate environmental impact or help address global socioeconomic…

A new undergraduate thin-layer chromatography laboratory experiment devoted to quantitative determination of disulfiram in Anticol formulation is presented. The proposed activity can be a part of a chromatographic methods of analysis course as well as a general chemistry course. To carry out a quantitative analysis, an image analysis technique was…

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.…

The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates.…

An ICP-MS simulation was developed to support the teaching of inductively coupled plasma-mass spectrometry. The app enables students to conduct the quantification of selenium in a nutritional supplement, monitor the uptake of metallodrugs by cells, and perform qualitative analysis of gunshot residue. The experiments teach a range of analytical…

Augmented reality (AR) filters are digital interactions applied to users' faces or environment to add to or change what they are seeing in the real world. By using free software, it is possible to easily make many AR filters for learning chemistry. Here I show how to make AR filters of molecular models and post them on social media in just two…

The eChem project features an e-book published as a web page (10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows…

Organic reaction trajectories show atomic motion and molecular reorganization of reactants during a single product-forming collision. iORA is a free (available from the Apple App Store), easy to use, highly interactive iPhone application that provides on-the-fly 3Drendering of organic reaction trajectories calculated with density functional theory…

3D printers have facilitated a wealth of 3D printed molecular models illustrating key structural concepts for student learning. However, general adoption of 3D printed models in the organic chemistry classroom proceeds slowly as the majority of consumer-grade 3D (fused deposition modeling (FDM) and resin) printers are inherently monochromatic,…

FINDIF is a Windows application that numerically solves the one-dimensional (1D) Schrödinger equation and displays the eigenstates, eigenvalues, and probability density of the system. FINDIF accepts both nonperiodic and periodic 1D potential energy functions as input and uses the finite difference method to evaluate the energy of the quantum…

Given the growing prevalence of computational methods in chemistry, it is essential that undergraduate curricula introduce students to these approaches. One such area is the application of machine learning (ML) techniques to chemistry. Here we describe a new activity that applies ML regression analysis to the common physical chemistry laboratory…

Here, students determine the total protein content in whey protein samples using the Lowry assay. Quantitative analysis was carried out using absorbance measured at 750 nm (standard method) and 96-well-plate digital images obtained using smartphones (proposed method). The proposed method was carried out using two smartphones (1 and 2). Smartphone…

How do cultural heritage scientists and art conservators identify pigments and other painting media in a decorated object or painting, preferably without taking samples that could potentially damage the artwork? A major emphasis in the characterization, authentication, and conservation of works of art and cultural heritage objects is the use of…

This exercise encompassed the construction and use of a microcontroller-based laser refractometer. The instrument, which does not require a high skill level to build, primarily consisted of a line laser, optical sensor, several 3-D printed parts and printed circuit boards, and a microcontroller development board. Construction and testing of the…