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…

Practical experiments enhance students' understanding of basic concepts and promote deep learning experiences in chemistry. The smartphone application of Lab4Chemistry was utilized to replace colorimeters with smartphone camera sensors. Low-cost and readily available materials, including anthocyanin (fresh red cabbage) and common kitchen…

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…

The COVID-19 pandemic and its related restrictions forced the reorganization of learning methodology and gave a central role to remote learning. Laboratory experiments are the most affected activity, and several alternatives were described. This work proposes to create calculation tools by simply programming in Visual Basic of Excel to emulate the…

It is crucial nowadays to predict in a fast and simple manner physical-chemical behaviors like, the size-dependent optical properties of gold nanospheres (Au NSs). The idea behind this experiment is trying to replace (as much as possible) robust and expensive microscopy techniques with UV-vis spectrophotometry and friendly simulations. Students…

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…

In today's global economy, the origin of the food we eat is becoming more and more difficult to identify. Verifying the authenticity of products to protect supply chains is a complicated problem that requires a multidisciplinary approach. Chemical authentication of foodstuffs often includes a mass spectrometer detector; however, they are costly…

Computational chemistry modeling activities that took place as part of a course in physical chemistry are described. The main software tools used by the students were Avogadro and ORCA, which are freely available on the Internet for academic use. Avogadro is molecular visualization software, which can be used not only to prepare input files for a…

Calculating analytical uncertainties as a part of method validation is a relevant aspect of field and laboratory practices in instrumental analytical chemistry subjects, which usually require complex algorithms. This work describes the development and didactic use of an automatic and straightforward informatics tool, implemented in an Excel macro,…

We report the design of a low-cost electrochemical workstation and open-source graphical user interface capable of performing a variety of electrochemical methods in an undergraduate teaching laboratory. The instrument--based on the popular Arduino microcontroller board--can be constructed from common components for $40 USD. The modular design of…

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.…

Students in an upper-level physical chemistry course utilized an open-sourced statistical software package to construct models fitted to experimental pressure-volume data. In the first part of the experiment, students familiarize themselves with model fitting. In the second part of the experiment, students determine which truncated version of the…

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.…

We developed a single crystal X-ray crystallography experiment based on the crystal structure of sucrose (table sugar), and a more challenging experiment using Epsom salt. Both crystals are readily available in X-ray quality crystalline form. In these experiments, students mounted a crystal on a MiTeGen loop and analyzed it using a Rigaku XtaLAB…