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 ...
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...
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 ...
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 ...
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 ...
