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 …

[HTML][HTML] Dynamics of the charge transfer to solvent process in aqueous iodide

J Lan, M Chergui, A Pasquarello - Nature Communications, 2024 - nature.com
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the
electron-transfer dynamics to the solvent involving a complex interplay between electronic …

Green and efficient delivery of pesticides throughout their life cycle via cooperative solid and solution self-assembly

Y **ao, C Wu, S Feng, M Chen, H Cao, K Chen… - Chemical Engineering …, 2023 - Elsevier
Addressing the economic and environmental challenges posed by non-target losses
throughout the pesticide life cycle necessitates a simple, yet effective strategy. In this work, a …

Roles of H-Bonding and Hydride Solvation in the Reaction of Hydrated (Di)electrons with Water to Create H2 and OH

WR Borrelli, JL Guardado Sandoval… - Journal of Chemical …, 2024 - ACS Publications
Even though single hydrated electrons (e hyd–'s) are stable in liquid water, two hydrated
electrons can bimolecularly react with water to create H2 and hydroxide: e hyd–+ e hyd–+ …

Birth of the hydrated electron via charge-transfer-to-solvent excitation of aqueous iodide

K Carter-Fenk, BA Johnson, JM Herbert… - The journal of …, 2023 - ACS Publications
A primary means to generate hydrated electrons in laboratory experiments is excitation to
the charge-transfer-to-solvent (CTTS) state of a solute such as I–(aq), but this initial step in …

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 …

Investigation of the failure of Marcus theory for hydrated electron reactions

P Neupane, A Katiyar, DM Bartels… - The Journal of …, 2022 - ACS Publications
Reactions of the hydrated electron with a wide variety of substrates have been found to
exhibit unusually similar activation energies in a manner incompatible with Marcus electron …

Self-interaction and transport of solvated electrons in molten salts

P Pegolo, S Baroni, F Grasselli - The Journal of Chemical Physics, 2023 - pubs.aip.org
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of
metal is added to a solution while upholding its electronic insulation—manifests interesting …

How to Probe Hydrated Dielectrons Experimentally: Ab Initio Simulations of the Absorption Spectra of Aqueous Dielectrons, Electron Pairs, and Hydride

KJ Mei, WR Borrelli… - The Journal of …, 2024 - ACS Publications
In the radiation chemistry of water, two hydrated electrons (e hyd−) can react to form H2 and
OH–. Experiments and simulations suggest that this reaction occurs through a mechanism …

Competitive ion pairing and the role of anions in the behavior of hydrated electrons in electrolytes

WA Narvaez, SJ Park, BJ Schwartz - The Journal of Physical …, 2022 - ACS Publications
Experiments have shown that in the presence of electrolytes, the hydrated electron's
absorption spectrum experiences a blue shift whose magnitude depends on both the salt …