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Echeverri-Jimenez, Emmanuel; Oliver-Hoyo, Maria – Journal of Chemical Education, 2021
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…
Descriptors: Chemistry, Programming Languages, Computation, Computer Simulation
Victor Lebora´n; Francisco Rivadulla – Journal of Chemical Education, 2023
The process of diffusion is intimately related to random molecular displacement and is central to many problems in chemistry. Here, we provide an intuitive derivation of the diffusion equation based on the analysis of the random trajectories of particles generated and plotted by simple MATLAB and Python scripts. The codes are very simple and…
Descriptors: Computer Software, Chemistry, Science Instruction, Scientific Concepts
W. Paige Hall; Kevin Cantrell – Journal of Chemical Education, 2024
Human-driven carbon emissions have resulted in increased levels of dissolved carbon dioxide in the Earth's oceans. This dissolved carbon dioxide reacts with water to form carbonic acid, which impacts ocean acidity as well as the solubility of carbonate-containing compounds, with far-reaching impacts on marine ecosystems and the human communities…
Descriptors: Programming Languages, Computer Science Education, Chemistry, Marine Biology
Wang, Xuefei; Wang, Zhuo – Journal of Chemical Education, 2022
Electrochemistry is a branch of chemistry concerned with the interrelation of electrical and chemical effects, in which mathematical equations are employed to describe the fundamental principles of electrode processes and measurement methods. In this work, we present a graphical simulation that provides visual observations of dynamical behavior…
Descriptors: Chemistry, Simulation, Equations (Mathematics), Observation
Marie van Staveren – Journal of Chemical Education, 2022
This paper shows a method for integrating computer programming into a standard physical chemistry laboratory sequence to augment student data analysis abilities and allow them to carry programming skills forward to other courses. The Python programming language is used, taking advantage of the pedagogical benefits of Jupyter notebooks, primarily…
Descriptors: Programming Languages, Educational Technology, Chemistry, Science Laboratories
Dickson-Karn, Nicole M.; Orosz, Steven – Journal of Chemical Education, 2021
Proper sampling techniques are of the utmost importance in obtaining accurate and precise results in chemical analysis. A Python language computer simulation providing fast feedback on sampling concepts and statistics was delivered to students through Google Colab. Students used the simulation to aid in their exploration of sampling and sampling…
Descriptors: Programming Languages, Chemistry, Computer Simulation, Sampling
Sengupta, Ishita – Journal of Chemical Education, 2021
Introducing elementary concepts of nuclear magnetic resonance spectroscopy (NMR) to a beginner can be challenging. Using an interactive graphical platform can greatly aid in demonstrating key concepts in such cases. This paper aims to bridge this gap in teaching basic NMR spectroscopy through simple standalone interactive Python programs or a…
Descriptors: Scientific Concepts, Spectroscopy, Science Instruction, Teaching Methods
Alexander J. Norquist; Gabriel Jones-Thomson; Keqing He; Thomas Egg; Joshua Schrier – Journal of Chemical Education, 2023
Laboratory automation and data science are valuable new skills for all chemists, but most pedagogical activities involving automation to date have focused on upper-level coursework. Herein, we describe a combined computational and experimental lab suitable for a first-year undergraduate general chemistry course, in which these topics are…
Descriptors: Laboratory Experiments, Measurement Techniques, Chemistry, Science Instruction
Lafuente, Deborah; Cohen, Brenda; Fiorini, Guillermo; Garci´a, Agusti´n Alejo; Bringas, Mauro; Morzan, Ezequiel; Onna, Diego – Journal of Chemical Education, 2021
Machine learning, a subdomain of artificial intelligence, is a widespread technology that is molding how chemists interact with data. Therefore, it is a relevant skill to incorporate into the toolbox of any chemistry student. This work presents a workshop that introduces machine learning for chemistry students based on a set of Python notebooks…
Descriptors: Undergraduate Students, Chemistry, Electronic Learning, Artificial Intelligence
Simon D. Weaver; G. Alex Ambrose; Rebecca J. Whelan – Journal of Chemical Education, 2022
Students completing undergraduate majors in chemistry are not typically required to undergo formal training in computer programming or coding. As a result, many chemistry students are graduating without skills in understanding, writing, or manipulating computer code. This skills gap places students at a disadvantage, considering the widespread and…
Descriptors: Coding, Undergraduate Students, Majors (Students), Chemistry
Tan, Song Wei Benjamin; Naraharisetti, Pavan Kumar; Chin, Siew Kian; Lee, Lai Yeng – Journal of Chemical Education, 2020
The advance of digital technology presents an opportunity to equip students with relevant skill sets as "Scientists of the Future" who are able to utilize knowledge at the interface between various disciplines. In this technology report, an open source programming language is used to automate a simple laboratory experiment commonly…
Descriptors: Programming Languages, Science Instruction, Chemistry, Computer Science Education
Vargas, Santiago; Zamirpour, Siavash; Menon, Shreya; Rothman, Arielle; Häse, Florian; Tamayo-Mendoza, Teresa; Romero, Jonathan; Sim, Sukin; Menke, Tim; Aspuru-Guzik, Alán – Journal of Chemical Education, 2020
The increasing integration of software and automation in modern chemical laboratories prompts special emphasis on two important skills in the chemistry classroom. First, students need to learn the technical skills involved in modern scientific computing and automation. Second, applying these techniques in practice requires effective collaboration…
Descriptors: Teamwork, Computer Uses in Education, Cooperative Learning, Automation
Srnec, Matthew N.; Upadhyay, Shiv; Madura, Jeffry D. – Journal of Chemical Education, 2017
In undergraduate physical chemistry, Schrödinger's equation is solved for a variety of cases. In doing so, the energies and wave functions of the system can be interpreted to provide connections with the physical system being studied. Solving this equation by hand for a one-dimensional system is a manageable task, but it becomes time-consuming…
Descriptors: Undergraduate Study, College Science, Chemistry, Science Instruction
Weiss, Charles J. – Journal of Chemical Education, 2017
The Scientific Computing for Chemists course taught at Wabash College teaches chemistry students to use the Python programming language, Jupyter notebooks, and a number of common Python scientific libraries to process, analyze, and visualize data. Assuming no prior programming experience, the course introduces students to basic programming and…
Descriptors: Science Instruction, College Science, Chemistry, Computer Uses in Education