Evidence for multi-Li+ clustering in lithium-ion battery electrolytes
, despite being parameterized to only quantum-chemical gas-phase cluster calculations, and hence provide a compelling demonstration that machine-learning force-field-based models developed from first principles can robustly represent a complex chemical system to atomic resolution.
Authors
- Mathew David Halls (ORCID: https://orcid.org/0000-0001-8989-8934)
- Zachary K. Goldsmith (ORCID: https://orcid.org/0000-0002-5556-4079)
- Richard A. Friesner (ORCID: https://orcid.org/0000-0002-1708-9342)
- Lauren E. Marbella (ORCID: https://orcid.org/0000-0003-1639-3913)
- John L. Weber (ORCID: https://orcid.org/0000-0002-4937-9651)
- Eric G. Keeler (ORCID: https://orcid.org/0000-0002-9598-7148)
- Rishabh D. Guha (ORCID: https://orcid.org/0000-0003-1977-6039)
- Leif D. Jacobson (ORCID: https://orcid.org/0000-0002-3563-7584)
- Garvit Agarwal (ORCID: https://orcid.org/0000-0002-7814-6072)
- Asya Svirinovsky-Arbeli (ORCID: https://orcid.org/0009-0001-6104-0984)
- Sibali Debnath (ORCID: https://orcid.org/0000-0002-2489-0090)
- Daniel A. Steingart (ORCID: https://orcid.org/0000-0002-8184-9641)
- James Stevenson (ORCID: https://orcid.org/0000-0003-0950-7775)
- M. Mondal (ORCID: https://orcid.org/0000-0003-4764-0737)
- Amy S. Metlay (ORCID: https://orcid.org/0000-0002-1610-343X)
- Lakshmi Bhai (ORCID: https://orcid.org/0009-0001-0581-5247)
- Alexander Urban (ORCID: https://orcid.org/0000-0002-9021-279X)
- Yongbeom Kwon
- In Won Yeu
Institutions
- Schrodinger (United States) (US)
- New York Structural Biology Center (US)
- Schrodinger (United States) (US)
- Columbia University (US)
Publication Details
- Journal
- Nature
- Published
- 2026-10-14
- DOI
- https://doi.org/10.1038/s41586-026-11138-7
- Primary Topic
- Advancements in Battery Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- U.S. Department of Energy
- National Institutes of Health
- Office of Science
- Division of Materials Research
- Basic Energy Sciences