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 [J. Phys. Chem. B 126, 8266 (2022)] (https://doi.org/10.1021/acs.jpcb.2c04698)
7. Alkali-Metals [J. Phys. Chem. B. 126, 9349 (2022)] (https://doi.org/10.1021/acs.jpcb.2c05674)
8. Quantum phase diagram of water [Nat. Commun. 14, 3349 (2023)] (https://doi.org/10.1038/s41467-023-38855-1)
9. Predictability vs Interpretability of Dispersion-Corrected DFT [J. Chem. Theory Comput. 20, 49 (2024)] (https://doi.org/10.1021/acs.jctc.3c00903)
10. Many-body interactions and deep neural network potentials for water [J. Chem. Phys. 160, 144501 (2024)] (https://doi.org/10.1063/5.0203682)
11. Sub-nanometer Confinement Suppresses Autoionization of Water [J. Am. Chem. Soc. 147, 25167 (2025)] (https://doi.org/10.1021/jacs.5c08273)
12. Molecular Origins of Lithium-Ion Transport in the Anionic Metal–Organic Framework SU-102