Penalized structural equation models (PSEM) is a new powerful estimation technique that can be used to tackle a variety of difficult structural estimation problems that can not be handled with previously developed methods. In this paper we describe the PSEM framework and illustrate the quality of the method with simulation studies.…

Ion transport, involving the diffusion and migration of ions within the electrolyte, stands as a fundamental concept in electrochemistry and serves as the driving force for electrochemical reactions. Electric double layers are critical in the fields of electrochemical energy storage and chemical conversion, constituting a central focus of…

Computational and atmospheric chemistry are two important branches of contemporary chemistry. With the present topical nature of climate change and global warming, it is more crucial than ever that students are aware of and exposed to atmospheric chemistry, with an emphasis on how modeling may aid in understanding how atmospherically relevant…

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…

Enzymes are nature's catalysts, mediating chemical processes in living systems. The study of enzyme function and mechanism includes defining the maximum catalytic rate and affinity for substrate/s (among other factors), referred to as enzyme kinetics. Enzyme kinetics is a staple of biochemistry curricula and other disciplines, from molecular and…

Computational modeling and thinking skill sets were previously relegated to computer scientists and programmers. As a result, computational tools are largely unfamiliar to K-12 science teachers and students. Using Mathematical and Computational Thinking and Developing and Using Models were included in the "Next Generation Science…

This paper outlines the potential gains for Constructionist research and praxis in modelling that might be obtained by recognising the power of the Patch--a humble computational being in the NetLogo modelling environment that has been overshadowed by its more popular fellow agent, the Turtle. To contextualise this opportunity, I describe how…

The authors present a Web application they designed in the R programming language as an experiential learning tool for teaching production theory. The app simulates production decisions where a manager is tasked to find the optimal mixture of inputs through experimentation. Users of the application are instructed to use calculations and intuitions…

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 "Borel" board game consists of a series of experiments involving dice rolls, coin flips, or drawing colored balls from bags. Before each experiment is conducted, each player bets for or bets against a statement regarding the random outcome. We suggest that the collection of "Borel" experiments be used as a resource to…

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,…

Teaching writing strategies based on writing processes has attracted wide attention as a method for developing writing skills. The writing process can be generally defined as a sequence of subtasks, such as planning, formulation, and revision. Therefore, instructor feedback is often given based on sequence patterns of those subtasks. For such…

Students are typically introduced to probability through calculating simple events like flipping a coin. While these calculations can be done by hand, more complex probabilistic events, both in class and in the real world, require the use of computers. In this paper, we introduce a new tool--an R shiny web app and associated CRAN package based on…

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…