Work

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

Year: 2025

Type: article

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0253369

Authors: William R. Borrelli, Xiaoyan Liu, Benjamin J. Schwartz

Institution: University of California, Los Angeles

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: closed

Funders: National Science Foundation, U.S. Department of Energy

Awards: UNDERSTANDING CHEMICAL BOND DYNAMICS IN SOLUTION USING MIXED QUANTUM/CLASSICAL MOLECULAR DYNAMICS SIMULATION, The Behavior of Solvated Electrons in the Presence of Electrolytes: Using Simulation and Experiment to Determine the Hydrated Electron's Structure from Competitive Ion Pairing

OpenAlex ID: W4408626825

FWCI: 4.788

Cites: 71

Cited by: 13

Related to: 10