The development of interatomic potentials employing artificial neural networks has seen
tremendous progress in recent years. While until recently the applicability of neural network …

The electrolyte is the heart of any fuel cell. Ideally, this component effectively separates the
anode and cathode gases and/or liquids and mediates the electrochemical reaction …

The geometries and vibrational frequencies of the water monomer and dimer are calculated
using the MP2 method and density functional theory (DFT). The DFT calculations are carried …

Explanations for the anomalously high mobility of protons in liquid water began with
Grotthuss's idea, of 'structural diffusion'nearly two centuries ago. Subsequent explanations …

During the past decade, interest in chemical reactions occurring at metal oxide-aqueous
solution interfaces has increased significantly because of their importance in a variety of …

Due to its ubiquity in our environment (near or far remote) water is the most investigated
liquid of the literature. Since the advent of molecular simulations in the sixties the key point …

Charge defects in water created by excess or missing protons appear in the form of solvated
hydronium H3O+ and hydroxyl OH− ions. Using the method of ab initio molecular dynamics …

In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L,
M06-2X, and M06 functionals to predict the binding energies of neutral and charged water …

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …

We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical
reactions, and train its parameters for the thermodynamics of iron oxides as well as …