How to cite CH3MISTREE

CH3MISTREE is a browser workflow built on established, peer-reviewed open-source engines. If you publish results obtained with it, please cite both the platform and the engines that did the computation — every report lists them with the exact versions used.

The platform

STAR LABS Kft., CH3MISTREE — browser-based quantum chemistry platform, version 1.0 (2026). Zenodo. doi:10.5281/zenodo.23256263

Engines used in this installation

Versions are read from the running system, not typed in, so they always match what produced your report.

References

1. Q. Sun et al., Recent developments in the PySCF program package, J. Chem. Phys. 153, 024109 (2020). doi:10.1063/5.0006074
2. Q. Sun et al., PySCF: the Python-based simulations of chemistry framework, WIREs Comput. Mol. Sci. 8, e1340 (2018). doi:10.1002/wcms.1340
3. Q. Sun, Libcint: An efficient general integral library for Gaussian basis functions, J. Comput. Chem. 36, 1664 (2015). doi:10.1002/jcc.23981
4. S. Lehtola, C. Steigemann, M. J. T. Oliveira, M. A. L. Marques, Recent developments in Libxc — A comprehensive library of functionals for density functional theory, SoftwareX 7, 1 (2018). doi:10.1016/j.softx.2017.11.002
5. L.-P. Wang, C. Song, Geometry optimization made simple with translation and rotation coordinates, J. Chem. Phys. 144, 214108 (2016). doi:10.1063/1.4952956
6. J. Eberhardt, D. Santos-Martins, A. F. Tillack, S. Forli, AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings, J. Chem. Inf. Model. 61, 3891 (2021). doi:10.1021/acs.jcim.1c00203
7. O. Trott, A. J. Olson, AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading, J. Comput. Chem. 31, 455 (2010). doi:10.1002/jcc.21334