Gaussian-2-Blender is an open-source application programming interface (API) written in Python that allows for the conversion of Gaussian input files to 3D objects of different formats. This new tool was developed in response to the shortcomings of available programs to import Gaussian calculations into augmented reality (AR) or virtual reality…

Theoretical and practical foundations of basic electrochemical concepts of heterogeneous charge transfer reactions that underline electrochemical processes are presented for their detailed study by undergraduate and postgraduate students. Several simple methods for calculating key variables, such as the half-wave potential, limiting current, and…

The drive in computational methods and more intuitive software has seen a rise in the number of publications in this area in recent years. Computational simulations can be found in many areas of science from computational biology and chemistry to fundamental physics. These may help synthetic chemists in their drug discovery endeavors and…

Over the past half century, computational chemistry has evolved from a niche field to a ubiquitous pillar of modern chemical research. Driven by the increased demand for computational chemistry in research settings, the undergraduate curriculum has evolved alongside to ensure that students are well-equipped for modern research. Toward this end,…

Eleven different laboratory experiments were designed and executed throughout a semester to provide a meaningful research experience for 23 undergraduate biochemistry majors at UTSA. The topic of the semester was based on the idea of exploring new aspects to enhance our understanding of how the human body uses cytochrome P450 enzymes to metabolize…

Computational chemistry instructional activities are often based around students running chemical simulations via a graphical user interface (GUI). GUI-based activities offer many advantages, as they enable students to run chemical simulations with a few mouse clicks. Although these activities are excellent for introducing students to the…

The reemergence of virtual reality (VR) in the past few years has led to affordable, high-quality commodity hardware that can offer new ways to teach, communicate, and engage with complex concepts. In a higher-education context, these immersive technologies make it possible to teach complex molecular topics in a way that may aid or even supersede…

A simple molecular dynamics experiment is described to demonstrate transport properties for the undergraduate physical chemistry laboratory. The AMBER package is used to monitor self-diffusion in "n"-hexane. Scripts (available in the Supporting Information) make the process considerably easier for students, allowing them to focus on the…

Computational thinking is a component of the Science and Engineering Practices in the Next Generation Science Standards, which were adopted by some states. We describe the activities in a high school chemistry course that may develop students' computational thinking skills by primarily using Excel, a widely available spreadsheet software. These…

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

This paper presents a piece of educational software covering a comprehensive number of topics of chemical kinetics, which is available free of charge in Portuguese and English. The software was developed to support chemistry educators and students in the teaching-learning process of chemical kinetics by using animations, calculations, and…

The College Board's recently revised curriculum for advanced placement (AP) chemistry places a strong emphasis on conceptual understanding, including representations of particle phenomena. This change in emphasis is informed by years of research showing that students could perform algorithmic calculations but not explain those calculations…