Proton solvation properties and transport mechanisms have been studied in hydrated Nafion
using the self-consistent multistate empirical valence bond (SCI-MS-EVB) method that …

The homotetrameric influenza A M2 channel (AM2) is an acid-activated proton channel
responsible for the acidification of the influenza virus interior, an important step in the viral …

Evaporation is the process by which water changes from a liquid to a gas or vapor, and is a
key step in Earth's water cycle. At the molecular level, evaporation requires breaking at least …

We report the diffusion coefficient and viscosity of popular rigid water models: two non-
polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable …

We investigate the self-dissociation of water that is nanoconfined between the sheets of a
realistic layered mineral, FeS mackinawite, as well as between Lennard-Jones walls via ab …

Calcium-silicate-hydrate (CSH), the main binding phase in cementitious materials,
possesses a complex multiscale porous texture where nanosized particles interact …

In fluid transport across nanopores, there is a fundamental dissipation that arises from the
connection between the pore and the macroscopic reservoirs. This entrance effect can …

We present extensive ab initio simulations of the molecular arrangements at the vapor/water
interface, which provide valuable insights into the interface structure. In particular, the …

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 …

In photosystem II, light-induced water oxidation occurs at the Mn4CaO5 cluster. Here we
demonstrate proton releases, dioxygen formation, and substrate water incorporation in …