Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface

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Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

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The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile single-crystal T ...

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

The fabrication of high-performance, low-cost photocatalysis materials, which absorb in the visible-light region, is of significance for their practical applications. A Ti2O@TiO2 (rutile) core-shell structure was fabricated through dehydrogenation and oxid ...

We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show tha ...

Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface

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