We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Supramolecular frameworks have been widely synthesized for ion transport applications.
However, conventional approaches of constructing ion transport pathways in …

Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …

We explore the role of long-range interactions in atomistic machine-learning models by
analyzing the effects on fitting accuracy, isolated cluster properties, and bulk thermodynamic …

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …

Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …

Nitrogen oxides are removed from the troposphere through the reactive uptake of N2O5 into
aqueous aerosol. This process is thought to occur within the bulk of an aerosol, through …

A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure
(EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial …

We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …