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Potentials of mean force fail to describe chemical bond-breaking in solution

Year: 2025

Type: article

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0287220

Authors: Hannah Y. Liu, Kenneth J. Mei, William R. Borrelli, Benjamin J. Schwartz

Institution: University of California, Los Angeles

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: closed

Funder: U.S. Department of Energy

Award: UNDERSTANDING CHEMICAL BOND DYNAMICS IN SOLUTION USING MIXED QUANTUM/CLASSICAL MOLECULAR DYNAMICS SIMULATION

OpenAlex ID: W4415278764

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Cites: 42

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