fastflair / Data_Repository

Data Repository for the Paesani Lab

Data Repository for the Paesani Lab

Associated Publications / Preprints

1. MB-SCAN(DC) [Nat Commun 12, 6359 (2021)] (https://doi.org/10.1038/s41467-021-26618-9)
2. MB-DFT(DC) [J. Chem. Theory Comput. (2022)] (https://doi.org/10.1021/acs.jctc.2c00050)
3. MB-DM21 [J. Chem. Phys. 156, 161103 (2022)] (https://doi.org/10.1063/5.0090862)
4. TIP4P-Ice-Phase-Diagram [J. Chem. Phys. 157, 054504 (2022)] (https://doi.org/10.1063/5.0097463)
5. Chloride v1 [J. Chem. Phys. 155, 064502 (2021)] (https://doi.org/10.1063/5.0059445)
6. Bromide & Iodide [ChemRxiv] (https://doi.org/10.26434/chemrxiv-2022-p39gk-v2)
7. Quantum phase diagram of water [ChemRxiv] (https://doi.org/10.26434/chemrxiv-2023-kmmmz)
8. Predictability vs Interpretability of Dispersion-Corrected DFT [J. Chem. Theory Comput. 20, 49 (2024)] (https://doi.org/10.1021/acs.jctc.3c00903)
9. Many-body interactions and DeePMD potentials for water [ChemRxiv (2024)] ()