Spectroscopy and dynamics of the hydrated electron at the water/air interface
CJC Jordan, MP Coons, JM Herbert… - nature …, 2024 - nature.com
The hydrated electron, e–(aq), has attracted much attention as a central species in radiation
chemistry. However, much less is known about e–(aq) at the water/air surface, despite its …
chemistry. However, much less is known about e–(aq) at the water/air surface, despite its …
Empirically Optimized One-Electron Pseudopotential for the Hydrated Electron: A Proof-of-Concept Study
P Neupane, DM Bartels… - The Journal of Physical …, 2023 - ACS Publications
Mixed quantum-classical molecular dynamics simulations have been important tools for
studying the hydrated electron. They generally use a one-electron pseudopotential to …
studying the hydrated electron. They generally use a one-electron pseudopotential to …
Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor
Modeling the various properties of liquid water, particularly its reactivity, has been a
longstanding challenge for simulation methods. Recently, ab initio simulations based on …
longstanding challenge for simulation methods. Recently, ab initio simulations based on …
Partial Molar Solvation Volume of the Hydrated Electron Simulated Via DFT
Different simulation models of the hydrated electron produce different solvation structures,
but it has been challenging to determine which simulated solvation structure, if any, is the …
but it has been challenging to determine which simulated solvation structure, if any, is the …