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

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Highly ordered, anodically grown TiO2 nanotubes on titanium supports were annealed in ammonia atmosphere in order to incorporate nitrogen doping (

Helium nanodroplets are liquid, finite size, nanoscale helium clusters that have been employed since the 1990s as a matrix for high-resolution spectroscopy of molecules. Spectroscopic studies of ionic species inside helium droplets were not however realise ...

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

The redox potential of molecular species is largely modulated by its molecular environment so that a change of the environment will lead to a different redox potential. However, a detailed molecular picture of reorganization of the environment upon reducti ...

Atomistic simulation methods, namely molecular dynamics and well-tempered metadynamics, are used in this thesis to investigate apatite formation from different aspects. First, ions which are more abundant in SBFs under physiological conditions were identif ...

The surface of a biomaterial can play a major role in its biological fate since the surface is the primary pathway for its interaction with the body. As the natural response of the body to a foreign material is to encapsulate it with a fibrous material, th ...

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 ...

Interactive simulations allow students to discover the underlying principles of a scientific phenomenon through their own exploration. Unfortunately, students often struggle to learn effectively in these environments. Classifying students’ interaction data ...

Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...

Long global gyrokinetic turbulence simulations are particularly challenging in situations where the system deviates strongly from its initial state and when fluctuation levels are high, for example, in strong gradient regions. For particle-in-cell simulati ...

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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Dry-pressed anodized titania nanotube/CH3NH3PbI3 single crystal heterojunctions: The beneficial role of N doping

Orientation, rotation and solvation of ions in helium nanodroplets

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Generalisable Methods for Early Prediction in Interactive Simulations for Education

Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

Gyrokinetic simulations of turbulence and zonal flows driven by steep profile gradients using a delta-f approach with an evolving background Maxwellian

Structure of a model TiO2 photocatalytic interface

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

In situ coupling of Ti2O with rutile TiO2 as a core-shell structure and its photocatalysis performance

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics