The COVID-19 pandemic and its related restrictions forced the reorganization of learning methodology and gave a central role to remote learning. Laboratory experiments are the most affected activity, and several alternatives were described. This work proposes to create calculation tools by simply programming in Visual Basic of Excel to emulate the…

Calculating analytical uncertainties as a part of method validation is a relevant aspect of field and laboratory practices in instrumental analytical chemistry subjects, which usually require complex algorithms. This work describes the development and didactic use of an automatic and straightforward informatics tool, implemented in an Excel macro,…

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.…

Solution equilibria diagrams are excellent tools for understanding chemical speciation in multireaction chemical systems. They are usually plotted using software packages that efficiently perform advanced calculations, giving the possibility to graphically visualize thermodynamic and composition information. However, this approach frequently…

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,…

This report showcases a new type of online homework system that provides students with a free-form interface and dynamic feedback. The ORCCA Tutor (Open-Response Chemistry Cognitive Assistance Tutor) is a production rules-based online tutoring system utilizing the Cognitive Tutoring Authoring Tools (CTAT) developed by Carnegie Mellon University.…

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…

An undergraduate-level Computational Chemistry project was incorporated initially into a Physical Chemistry course and then into the laboratory curriculum in the subsequent application. Before the introduction of the project, the lectures covered quantum chemistry, spectroscopy, and kinetics while simultaneously including computational chemistry…

"Complexation TOPOS" is a free software package to generate 3-D topographic surfaces ("topos") for metal-ligand complexometric titrations in aqueous media. It constructs surfaces by plotting computed equilibrium parameters above a composition grid with "volume of ligand added" as the x-axis and overall system dilution…

BufCap TOPOS is free software that generates 3-D topographical surfaces ("topos") for acid-base equilibrium studies. It portrays pH and buffer capacity behavior during titration and dilution procedures. Topo surfaces are created by plotting computed pH and buffer capacity values above a composition grid with volume of NaOH as the x axis…

We describe the construction and initial demonstration of a new instructional tool called ROXI (Research Opportunity through eXperimental Instruction). The system interfaces a series of electronic sensors to control software via the Arduino platform. The sensors have been designed to enable low-cost data collection in laboratory courses. Data are…

The method of least-squares (LS) has a built-in procedure for estimating the standard errors (SEs) of the adjustable parameters in the fit model: They are the square roots of the diagonal elements of the covariance matrix. This means that one can use least-squares to obtain numerical values of propagated errors by defining the target quantities as…

A general systematic approach including ionic strength effects is proposed for the numerical calculation of concentrations of chemical species in multiequilibrium problems. This approach extends the versatility of the approach presented in a previous article and is applied using the Solver option of the Excel spreadsheet to solve real problems…

In enzyme kinetic studies, linear transformations of the Michaelis-Menten equation, such as the Lineweaver-Burk double-reciprocal transformation, present some constraints. The linear transformation distorts the experimental error and the relationship between "x" and "y" axes; consequently, linear regression of transformed data…