Citation

If you use AutoSolvateWeb (the web version of AutoSolvate) for your work, please cite us using one of the following styles:

ACS format:

Gadde, R.S.K.; Devaguptam, S.; Ren, F.; Mittal, R.; Dong, L.; Wang, Y.; Liu, F. Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules. Chem. Sci., (2025) DOI:10.1039/d4sc08677e

Bibtex:

@article{gadde2024chatbot,
  title={Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules},
  author={Gadde, Rohit SK and Devaguptam, Sreelaya and Ren, Fangning and Mittal, Rajat and Dong, Lechen and Wang, Yao and Liu, Fang},
  journal={Chemical Science},
  year={2025},
  doi={10.1039/d4sc08677e}
}

If you use the command-line version of AutoSolvate for your work, please cite us using one of the following styles:

ACS format:

Hruska, E.; Gale, A.; Huang, X.; Liu, F. AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules. J. Chem. Phys., 156, 124801, (2022)

Bibtex:

@article{doi:10.1063/5.0084833,
author = {Hruska,Eugen  and Gale,Ariel  and Huang,Xiao  and Liu,Fang },
title = {AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules},
journal = {The Journal of Chemical Physics},
volume = {156},
number = {12},
pages = {124801},
year = {2022},
doi = {10.1063/5.0084833},

URL = {
        https://doi.org/10.1063/5.0084833

},
eprint = {
        https://doi.org/10.1063/5.0084833

}

}