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.…

The rise of virtual and online education in recent years has led to the development and popularization of many online tools, notably three-dimensional (3D) models and augmented reality (AR), for visualizing various structures in chemical sciences. The majority of the developed tools focus on either small molecules or biological systems, as…

The reaction rate and rate law are chemical kinetics concepts that undergraduate students have difficulty understanding and applying in real life. A further challenge is the overall reaction rate of consecutive reactions. Herein we present a creative teaching practice using the analogy-based approach to exploit the similarities between the…

Principal component analysis (PCA) is one of the most important and powerful methods in chemometrics as well as in a wealth of other areas. Running a PCA results in two main elements, the score plot and the loading plot; the score plot provides the location of the samples, and the loading plot indicates correlations among variables, the trends in…

A classical nonlinear system, the "Brusselator", was used to illustrate the modeling and simulation of oscillating chemical systems using stability analysis techniques with modern software tools such as Comsol Multiphysics, Matlab, and Excel. A systematic approach is proposed in order to establish a regime of parametric conditions that…

This work developed the Flint, Michigan water crisis as a modular case study for teaching traditional analytical chemistry concepts through the medium of environmental justice, power, and equity. An interdisciplinary framework was used to design, implement, and assess the case study in an effort to understand how the deliberate presence of…

The aim of this research was to empirically validate constructs for evaluation of teachers' attitudes toward usage of educational software in chemistry teaching. Questionnaire with items transformed from UTAUT (Unified theory of acceptance and use of technology) and other technology acceptance theories were filled in by 556 Czech chemistry…

To succeed in STEM, students need to learn to use visual representations. Most prior research has focused on conceptual knowledge about visual representations that is acquired via verbally mediated forms of learning. However, students also need perceptual fluency: the ability to rapidly and effortlessly translate among representations. Perceptual…

This work presents a convenient framework for developing interactive chemical education software to facilitate the integration of macroscopic, microscopic, and symbolic dimensions of chemical concepts--specifically, via the development of software for gel permeation chromatography. The instructional role of the software was evaluated in a study…

Molecular modeling is a powerful tool used for three-dimensional visualization and for exploring electrostatic forces involved in drug transport. This tool enhances student understanding of structure-property relationships, as well as actively engaging them in class. Molecular modeling of several central nervous system (CNS) drugs is used to…

This study explored whether adding a haptic interface (that provides users with somatosensory information about virtual objects by force and tactile feedback) to a three-dimensional (3D) chemical model enhanced students' understanding of complex molecular interactions. Two modes of the model were compared in a between-groups pre- and posttest…

At the Universidad de Caldas, Manizales, Colombia, we used their new computer facilities to introduce chemistry graduate students to biochemical database mining and quantum chemistry calculations using freeware. These hands-on workshops allowed the students a strong introduction to easily accessible software and how to use this software to begin…

An Excel add-in--XSEOS--that implements several excess Gibbs free energy models and equations of state has been developed for educational use. Several traditional and modern thermodynamic models are available in the package with a user-friendly interface. XSEOS has open code, is freely available, and should be useful for instructors and students…

Chemists have used computational science methodologies for a number of decades and their utility continues to be unabated. For this reason we developed an advanced lab in computational chemistry in which students gain understanding of general strengths and weaknesses of computation-based chemistry by working through a specific research problem.…