We report a molecular modeling study for undergraduate students aimed at carrying out an analysis of small molecules using a systematic conformational search with VEGA ZZ, a freely available software program. Conformational analyses were performed using a systematic search based on variations of torsion angles. First, the conformations of n-butane…

Molecular symmetry plays an important role in many areas of chemistry, and students are generally taught to identify intramolecular symmetries at the undergraduate level. Intermolecular symmetry, the symmetry among groups of molecules, is of great importance in topics such as X-ray crystallography, but it receives substantially less attention.…

A bachelor's degree program in chemistry typically starts with basic concepts in mathematics, physics, and chemistry. Those principles are very important because they pave the ground for future advanced studies and, therefore, one needs to present them in a clear but rigorous way. One example is provided by the mathematical notion of an iterative…

In both 2016 and 2019, the NCLEX-RN (National Council Licensure Examination -- RN computerized exam) test plan outlined 15% of content as "pharmacological and parenteral therapies". The test plan also includes physiological sciences. The topics of pharmacology encompass the review of drug action in living organisms, such as humans. As…

An augmented reality (AR) application and an activity worksheet have been developed to support students in visualizing the concepts involved when solving [superscript 1]H NMR problems. This instructional resource was designed to encourage conceptual problem-solving and prevent memorization by eliminating the use of chemical shift tables. It uses…

At an advanced stage of learning quantum chemistry, undergraduate students usually encounter simple Hückel-molecular-orbital (HMO) theory, whose primitive approach gives very useful insight into the electronic structure of p-conjugated molecules. However, on one hand, computational HMO software, when programmed without using molecular symmetry,…

Classroom response systems are an important tool in many active learning pedagogies. They support real-time feedback on student learning and promote student engagement, even in large classrooms, by allowing instructors to solicit an answer to a question from all students and show the results. Existing classroom response systems are general purpose…

An application for visualizing the aggregation of structureless atoms is presented. The application allows us to demonstrate on a qualitative basis, as well as by quantitatively monitoring the aggregate surface/volume ratio, that the enhanced reactivity of nanoparticles can be connected with their large specific surface. It is suggested that,…

The use of computational molecular modeling to enhance the teaching of chemical concepts is becoming commonplace. Incorporation of this technique into the curriculum, however, typically requires financial investment. This reality poses a problem for institutions where funding and associated resources are scarce and has a potential negative impact…

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 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…

Performing the identification of organic chemical compounds from a set of spectroscopic data gives the opportunity to students to develop critical thinking and problem-solving skills. In this context, we developed a student-centered methodology for teaching molecular structural analysis to first-year undergraduate students. This systematic…

We present a simple procedure to make an augmented reality app to visualize any chemical 3D model. The molecular structure may be based on crystallographic data or from computational modeling. This guide is made in such a way that no programming skills are needed, and the procedure uses free software and provides a way to visualize 3D structures…

Students undertaking courses in the field of chemistry need to integrate their spatial skills and conceptual knowledge. However, model perception along with the understanding of spatial processes and spatial structures of molecules has been a cause of difficulty for students as conventional teaching methods cannot fully aid student comprehension.…

The application of the Reaction Monte Carlo (RxMC) algorithm to standard textbook problems in chemical reaction equilibria is discussed. The RxMC method is a molecular simulation algorithm for studying the equilibrium properties of reactive systems, and therefore provides the opportunity to develop computer-based "experiments" for the…