Speaker: Benjamin Pölloth, Freie Universität Berlin

Computational chemistry (CC) has become indispensable for exploring molecular energetics and reaction mechanisms. Yet, despite its central role in research, CC remains largely absent from high school curricula and from many areas of university teaching. CC could enable students to connect chemical structure and potential energy—a central relationship in chemistry that students are rarely able to make.^[1] Furthermore, the implementation of CC could allow students to engage in authentic scientific inquiry via model-based simulations and to reflect on epistemic questions.^[2]

Therefore, we developed the Comp-Chem-Lab (CCL), an intuitive browser-based learning environment that enables high school students to use ORCA for real-time energy calculations.^[3] In a qualitative empirical study, upper-secondary students used the CCL to investigate bond dissociation energies and reaction energetics of simple reaction systems. The analysis of observation data reveals that  most students began with trial-and-error, but their problem-solving strategies evolved over time. After some time, most students were able to use CC in scientific inquiry and to reason about the energetic aspects of chemical reactions.

Based on these findings, we discuss how CC can support scientific inquiry activities, such as enabling students to interpret and analyze data, while fostering conceptual change in the understanding of energy. On the one hand, the findings highlight existing challenges in integrating CC into chemistry education.^[4] On the other hand, they also show how a thorough empirical analysis of students' learning difficulties, the tailored design of learning environments and structured feedback can help to overcome these obstacles. Embedding CC in chemistry education at different learning stages could bridge the gap between classroom practice and modern research and help students to better understand the core concept of energy.^[5]

References

[1]  Pölloth, Diekemper, Schwarzer, Chem. Educ. Res. Pract. 2023, 24, 1153.
[2]  Seoane, Greca, Arriassecq, SIMULATION 2022, 98, 87.
[3]  Pölloth, J. Chem. Educ. 2025, 102, 1367.
[4]  Tuvi‐Arad, Isr. J. Chem. 2022, 62.
[5]  Pölloth, Sieve, Unterricht Chemie 2024, 35, 3-7.