The field of computational chemistry has emerged into new capabilities due to recent advances in computational software and hardware, and students require a solid background in theoretical and practical aspects of computational chemistry. However, the limited access of computational facilities, the cost of hardware and software, and concerns about increasing the course material, it is often difficult to integrate into undergraduate chemistry curriculum in liberal arts college setting. Nevertheless, increased number of inexpensive web-based computational platforms available to individual students facilitate the simple inclusion of computational modeling exercises into the modern undergraduate course. In this presentation, several free software and web-based computational platform available to provide an opportunity for undergraduate students to perform computational chemistry experiments without purchasing expensive software and their computational capabilities will be discussed. Additionally, several approaches that are important for integrating computational chemistry into curriculum for undergraduate students, including designing experiments, engaging and training students will be presented in the liberal arts college setting.

Integrating computational chemistry into the liberal arts chemistry curriculum: Challenges and opportunities

ACS Spring 2022

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