In this paper, we present a computational chemistry project that demonstrates the quantum dynamics of a free particle, using both classical and quantum computing algorithms. This project can be used in a computational quantum chemistry course in which the instructor introduces quantum computing. Students write their own programs to simulate the…

This study investigated the influence of CThink4CS2 Module on computational thinking (CT) skills of form four chemistry students. The CThink4CS[superscript]2 Module integrated CT with the Engineering Design Process (EDP) in chemistry class. This study utilized quantitative research methods and quasi-experimental design. Quantitative data were…

Applications of machine learning in chemistry are many and varied, from prediction of structure-property relationships, to modeling of potential energy surfaces for large scale atomistic simulations. We describe a generalized approach for the application of machine learning to the classification of spectra which can be used as the basis for a wide…

It is crucial nowadays to predict in a fast and simple manner physical-chemical behaviors like, the size-dependent optical properties of gold nanospheres (Au NSs). The idea behind this experiment is trying to replace (as much as possible) robust and expensive microscopy techniques with UV-vis spectrophotometry and friendly simulations. Students…

In chemistry, reasoning about the underlying mechanisms of observed phenomena lies at the core of scientific practices. The process of uncovering, analyzing, and interpreting mechanisms for explanations and predictions requires a specific kind of reasoning: mechanistic reasoning. Several frameworks have already been developed that capture the…

Commonly used methods to simulate the oxidation-reduction (redox) titration curves include the three-step method and the rigorous method. The simple three-step method simulates the redox titration curve with the assumption that the reaction is complete, which is widely used in undergraduate quantitative analysis courses. For the rigorous…

An educational lattice model is proposed for the investigation of the influence of the density and indirectly of the pressure on the chemical equilibrium of the ideal gas phase reaction A [equilibrium] 2B. The model can be introduced by a board game simulating a stochastic process. This game can also be used to set up a corresponding computer…

Despite problem solving being a core skill in chemistry, students often struggle to solve chemistry problems. This difficulty may arise from students trying to solve problems through memorising algorithms. Goldilocks Help serves as a problem-solving scaffold that supports students through structured problem solving and its elements, such as…

The methodology and mathematical treatment of several classic multivariate methods for the analysis of spectroscopic data is demonstrated in a straightforward way that can be used as a basis for teaching an undergraduate introductory course on chemometric analysis. The multivariate techniques of classical least-squares (CLS), principal component…

The unit factor method, a generic strategy for solving any proportion-related problem, is known to be effective at reducing cognitive load through unit-cancellation providing step-by-step guidance. However, concerns have been raised that it can be applied mindlessly. This primarily quantitative prepost study investigates the efficacy of…

Described here is an efficient encoding procedure for Algorithmic Wiswesser Notation (ALWIN), using the Morgan labelling algorithm and the neighborhood relationship in a chemical graph. This procedure introduces a hierarchy to bring an order for the unique description of the chemical structure with a minimal computational effect. (Author)

Offers a simple classification of problems and seeks to explore the many factors that may be important in the successful solving of problems. Considers the place of procedures and algorithms. Solving open-ended problems is extremely important in education and offering learners experience with this in a group work context is a helpful way forward.…

Previous findings from the study within which this research is located had uncovered students' approaches to learning in the context of a second year chemical engineering course. Using an analysis of students' reflections on their experience, the study has shown the existence of three approaches to learning in this context: an 'information-based'…

Describes a study with the main objective of constructing models based on strategies students use to solve chemistry problems and to show that these models form sequences of progressive transitions termed "problemshifts" that increase the explanatory/heuristic power of the model. Results implies that the relationship between algorithmic…

Shows that the rules of thumb for propagating significant figures through arithmetic calculations frequently yield misleading results. Also describes two procedures for performing this propagation more reliably than the rules of thumb. However, both require considerably more calculational effort than do the rules. (JN)