A notebook exploration of quantum chemistry¶
For the things we have to learn before we can do them, we learn by doing them. -Aristotle
The general eChem book reference is Fransson et al. (2022).
If you find use for this book in your teaching, please also cite the following article describing some of the didactic aspects of eChem Fransson et al. (2023).
If you you wish to pursue your own method developments, it can be accelerated with a notebook interface to data structures, see Hodecker et al. (2025).
The interactive interaction with quantum chemistry shown here can enable the constructions of workflows in computational chemistry, see Gracia Trivino et al. (2025).
- Fransson, T., Delcey, M., Brumboiu, I. E., Hodecker, M., Li, X., Rinkevicius, Z., Dreuw, A., Rhee, Y. M., & Norman, P. (2022). Computational Chemistry from Laptop to HPC: A notebook exploration of quantum chemistry. KTH Royal Institute of Technology. 10.30746/978-91-988114-0-7
- Fransson, T., Delcey, M. G., Brumboiu, I. E., Hodecker, M., Li, X., Rinkevicius, Z., Dreuw, A., Rhee, Y. M., & Norman, P. (2023). eChem: A Notebook Exploration of Quantum Chemistry. J. Chem. Educ., 100(4), 1664–1671. 10.1021/acs.jchemed.2c01103
- Hodecker, M., Norman, P., & Brumboiu, I. E. (2025). eChem: Accelerated Method Development in Quantum Chemistry with Notebooks. Chem. Methods, 2500033. 10.1002/cmtd.202500033
- de Gracia Trivino, J. A., Brumboiu, I. E., Carrasco-Busturia, D., Li, X., Li, C., Linares, M., Lindfeld, V., Rhee, Y. M., Rune, J., Van Hoorn, B., Norman, P., & Ahlquist, M. S. G. (2025). VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems. J. Phys. Chem. A, 129(32), 7575–7587. 10.1021/acs.jpca.5c03187