Nuclear magnetic resonance (NMR) spectroscopy is a very powerful analytical method that has found many applications in physics, chemistry, biology, and medicine. It is an indispensable tool particularly for synthetic chemists because it can be used for a rapid elucidation of the structures of organic compounds. For this reason, NMR spectral…

The use of symmetry is widespread in chemistry, as it is used for predictions of the number of allowed and forbidden absorptions in electronic, vibrational, and rotational spectroscopies; for predictions of the combination of atomic orbitals to produce molecular orbitals; and in many other chemical applications. One critical step in these…

In recent decades, technology has become a constant presence in the chemistry classroom with online homework extensively used in many programs. Although research has pointed to both increased course performance and better study habits in classes that utilize online homework, little work has explored the extraneous load that these platforms place…

The COVID-19 outbreak has altered chemistry laboratory instruction and forced us to reconsider the balance between face-to-face and online teaching. Our students preferred face-to-face teaching (score 4.1/5 on a Likert-like scale) to virtual laboratory exercises (3.4/5) despite the fact that their performance score was actually lower in…

Diluting a system with metal complexes can sometimes cause free metal ions to increase in concentration. This paper describes "metal ion anti-buffering", a situation in which free metal ion concentrations rapidly increase as system dilution drives dissociation. It only occurs under excess free ligand conditions when a solution is…

The "Yet Another extended Hu¨ckel Molecular Orbital Package" (YAeHMOP) has been merged with the Avogadro open-source molecular editor and visualizer. It is now possible to perform YAeHMOP calculations directly from the Avogadro graphical user interface for materials that are periodic in one, two, or three dimensions, and to visualize…

The analysis of spectroscopic data to solve chemical structures requires practical skills and drills. In this context, we have developed ULg Spectra, a computer-based tool designed to improve the ability of learners to perform complex reasoning. The identification of organic chemical compounds involves gathering and interpreting complementary…

A bioinformatics laboratory experiment was designed to help undergraduate students learn RNA structure and function in biochemistry courses. In this laboratory experiment, students used 5S rRNAs as material to predict secondary structure and visualize three-dimensional (3D) structure. Students first downloaded molecular information from the 5S…

Field trips are a common activity for instructors to engage students and give them a first-hand understanding of a subject, especially in environmental chemistry. However, the planning and execution for a field trip is logistically challenging and demanding of human and material resources. Here, we demonstrate the conduct of a virtual overseas…

The reported project-based laboratory unit introduces upper-division undergraduate students to the basics of computer-aided drug discovery as a part of a computational chemistry laboratory course. The students learn to perform model binding of organic molecules (ligands) to the DNA minor groove with computer-aided drug discovery (CADD) tools. The…

"Complexation TOPOS" is a free software package to generate 3-D topographic surfaces ("topos") for metal-ligand complexometric titrations in aqueous media. It constructs surfaces by plotting computed equilibrium parameters above a composition grid with "volume of ligand added" as the x-axis and overall system dilution…

In this technology report, a tool is provided for teaching reciprocal space to undergraduates in physical chemistry and materials science courses. Reciprocal space plays a vital role in understanding a material's electronic structure and physical properties. Here, we provide an example based on previous work in the "Journal of Chemical…

Teaching the molecular aspects of drug-target interactions and selectivity is not always an easy task. In this context, the use of alternative and engaging approaches could help pharmacy and chemistry students better understand this important topic of medicinal chemistry. Herein a 4 h practical exercise that uses freely available software as a…

Box-and-whisker plots or simply boxplots are powerful graphical representations that give an overview of a data set. In this work five different examples illustrate the applications of boxplots in food chemistry. The examples involve relative sweetness of sugars and sugar alcohols with respect to sucrose, the potassium content of fruits and…

With the final objective of using computational and chemometrics tools in the chemistry studies, this paper shows the methodology and interpretation of the Principal Component Analysis (PCA) using pollution data from different cities. This paper describes how students can obtain data on air quality and process such data for additional information…