Computational Chemistry in the Undergraduate Classroom – Pedagogical Considerations and Teaching Challenges

Abstract

The interdisciplinary field of computational chemistry links many facets of chemistry and provides unique insights into structure, mechanisms, dynamics, and the interplay between them. Various approaches were proposed for integrating computational chemistry in the undergraduate classroom, all highlight the benefits of including it in the chemistry curriculum. This study focuses on the desirable learning outcomes, and defines a structural framework of computational chemistry literacy. Based on this approach analysis of the pedagogical approach of selected studies that implemented computational chemistry in undergraduate chemistry classrooms is presented. Three models for including computational chemistry in the undergraduate program were uncovered in this analysis: the specialized course model, the augmented course model, and the islands of computations model. These models are discussed along with teaching and learning challenges as well as routes to bypass them.

Revisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum

“…For undergraduate chemistry students, the interdisciplinary area of computational chemistry provides an opportunity for authentic learning. 1 Learning outcomes across a curriculum improve when topics are interconnected rather than taught in isolation. In addition, learning outcomes are enhanced when students can link theoretical knowledge with practical applications 2−4 and an inherent application of computational chemistry is the ability to predict and rationalize experimental results.…”

“…Computational chemistry is an essential research tool, making substantial contributions to both the fields of experimental and theoretical chemistry. For undergraduate chemistry students, the interdisciplinary area of computational chemistry provides an opportunity for authentic learning . Learning outcomes across a curriculum improve when topics are interconnected rather than taught in isolation.…”

“…Training opportunities in computational chemistry may be hindered, at least in part, by either a real or perceived disconnect to undergraduate coursework. , For example, teaching computational chemistry may require additional computational infrastructure for laboratories and hands-on activities, a different physical or online learning environment, or the need for pre-existing student skills in programming and command line-driven software operation. , Attempts to tackle these problems have been made by other educators in this field by making use of centralized interfaces, such as WebMO, which aim to simplify the process of performing quantum chemistry calculations to make it more accessible to a wider audience.…”

What can be learned from lecturers’ knowledge and self-efficacy for online teaching during the Covid-19 pandemic to promote online teaching in higher education

“…However, TPACK is insufficient when new technology is adopted. In a recent review dealing with the integration of computational chemistry in chemistry courses, Tuvi-Arad [ 28 ] presented several challenges that inhibit the integration of advanced technology. First, she mentioned the TK of the lecturers and that they should be familiar with the relevant software.…”

Introduction to molecular modeling of materials in an undergraduate engineering degree

“…In the present work a new optional course in molecular modeling of materials is offered to students coming from materials engineering, chemical engineering and biomedicine engineeries is shown as an ongoing project. Tuvi-Arad [12] presents three different models for including computational chemistry in the undergraduate program: the specialized course model, the augmented course model, and the islands of computations model. Here, an specialized course is the way chosen to incorporate the theoretical and practical concepts.…”