Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

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 …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

The enhanced probability of water dissociation at the aqueous electrode interfaces is
predicted by path-integral ab initio molecular dynamics. The ionization process is observed …

The structure of the hydrated electron is a matter of debate as it evades direct experimental
observation owing to the short life time and low concentrations of the species. Herein, the …

The calculation of molecular redox potentials in aqueous solution presents a challenge to
quantum chemistry due to the need to calculate charged, open-shell species experiencing …

Water molecules adsorbed on inorganic substrates play an important role in several
technological applications. In the presence of light atoms in adsorbates, nuclear quantum …

Aqueous solvated electron (eaq–), a key species in radiation and plasma chemistry, can
efficiently reduce CO2 in a potential green chemistry application. Here, the mechanism of …

We report the static and dynamical properties of liquid water at the level of second-order
Møller-Plesset per-perturbation theory (MP2) with classical and quantum nuclear dynamics …

In this review, we summarize the recent development in modeling nuclear quantum effects at
aqueous metal interfaces. First, we review the nuclear quantum effects on the water-metal …