This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

The nature of the bulk hydrated electron has been a challenge for both experiment and
theory due to its short lifetime and high reactivity, and the need for a high-level of electronic …

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 …

The temperature‐dependent properties of the aqueous electron have been extensively
studied using mixed quantum‐classical simulations in a wide range of thermodynamic …

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 …

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 …

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 …

Experimental studies have demonstrated that the hydrated electron's absorption spectrum
undergoes a concentration-dependent blue-shift in the presence of electrolytes such as …

It is well-known that when excess electrons are injected into an aqueous solution, they
localize and solvate in∼ 1 ps. Still debated is whether localization occurs via “trap-digging” …

The FlexiBLE embedding method introduced in Paper I [Z. Shen and WJ Glover, J. Chem.
Phys. 155, 224112 (2021)] is applied to explore the structure and dynamics of the aqueous …