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…

This paper outlines the design of an interactive simulation of Stokes' law, which is used frequently in the study of particle sedimentation and flotation. The software application includes dynamic visualizations and statistical outputs. Descriptions of how the simulation can be used in a teaching context are provided. The application and its…

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…

Metacognition is the engine of self-regulated learning. At the object level, learners seek information and choose learning tactics and strategies they forecast will develop knowledge. At the meta level, learners gather and analyze data about learning events to draw conclusions, such as: Is this tactic a good fit to conditions? Was it effective?…

Audacity is a multi-platform free, open-source audio recorder and editor software. The advantage of Audacity software is as follows: easy installation and simple visual interface, no registrations or hardware requirements, and availability at no cost might make it a preferred software to carry out class demonstrations and lab activities for an…

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.…

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…

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…

In this paper a class of regular surfaces, generated by rotation and twist of a rigid line segment, is considered. Firstly a complete description of those surfaces by means of local charts is obtained and then its orientability is characterized in terms of the number of half-twists, taking into account their direction (clockwise or…

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…

This paper outlines the growing phenomenon and need to integrate technologies into mathematics and science teaching and learning. There are a number of successful projects for valuable integration of technologies around the world, however, these successes are often limited reaching a relatively small number of teachers and students. In this paper,…