The hydrated electron
JM Herbert, MP Coons - Annual review of physical chemistry, 2017 - annualreviews.org
Existence of a hydrated electron as a byproduct of water radiolysis was established more
than 50 years ago, yet this species continues to attract significant attention due to its role in …
than 50 years ago, yet this species continues to attract significant attention due to its role in …
Reaction of electrons with DNA: radiation damage to radiosensitization
This review article provides a concise overview of electron involvement in DNA radiation
damage. The review begins with the various states of radiation-produced electrons …
damage. The review begins with the various states of radiation-produced electrons …
Mechanism for plasmon-generated solvated electrons
Solvated electrons are powerful reducing agents capable of driving some of the most
energetically expensive reduction reactions. Their generation under mild and sustainable …
energetically expensive reduction reactions. Their generation under mild and sustainable …
Temperature dependent properties of the aqueous electron
The temperature‐dependent properties of the aqueous electron have been extensively
studied using mixed quantum‐classical simulations in a wide range of thermodynamic …
studied using mixed quantum‐classical simulations in a wide range of thermodynamic …
Structure of the aqueous electron
JM Herbert - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Recently there has been a revival of interest in the basic structure of the aqueous or
“hydrated” electron, e−(aq). According to the conventional picture, this species occupies a …
“hydrated” electron, e−(aq). According to the conventional picture, this species occupies a …
Understanding the temperature dependence and finite size effects in ab initio MD simulations of the hydrated electron
The hydrated electron is of interest to both theorists and experimentalists as a paradigm
solution-phase quantum system. Although the bulk of the theoretical work studying the …
solution-phase quantum system. Although the bulk of the theoretical work studying the …
Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum
The X-ray absorption spectrum (XAS) of the hydrated electron (e (aq)–) has been simulated
using time-dependent density functional theory with a quantum mechanics/molecular …
using time-dependent density functional theory with a quantum mechanics/molecular …
[HTML][HTML] Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio …
We report an implementation of periodic boundary conditions for mixed quantum
mechanics/molecular mechanics (QM/MM) simulations, in which atomic partial charges are …
mechanics/molecular mechanics (QM/MM) simulations, in which atomic partial charges are …
The quantum chemistry of loosely‐bound electrons
JM Herbert - Reviews in Computational Chemistry Volume 28, 2015 - Wiley Online Library
This chapter discusses excited electronic states of anions that possess enough energy to
access an electronic continuum, or in other words, excited states where the excitation …
access an electronic continuum, or in other words, excited states where the excitation …
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 …