Georg Schusteritsch
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View article: What is the future role of quantum computation in drug discovery?
What is the future role of quantum computation in drug discovery? Open
Quantum computing promises to revolutionise a range of scientific fields by providing solutions to previously intractable problems. The link between the technology and applications in chemistry has made drug discovery a natural place to lo…
View article: Structure and ionic conduction enhancement mechanisms at CeO2/SrTiO3 heterointerfaces
Structure and ionic conduction enhancement mechanisms at CeO2/SrTiO3 heterointerfaces Open
Fluorite-perovskite heterointerfaces garner great interest for enhanced ionic conductivity for application in electronic and energy devices. However, the origin of observed enhanced ionic conductivity as well as the details of the atomic s…
View article: Anataselike Grain Boundary Structure in Rutile Titanium Dioxide
Anataselike Grain Boundary Structure in Rutile Titanium Dioxide Open
The formation of nanoscale phases at grain boundaries in polycrystalline materials has attracted much attention, since it offers a route toward targeted and controlled design of interface properties. However, understanding structure-proper…
View article: Structure-specific mode-resolved phonon coherence and specularity at graphene grain boundaries
Structure-specific mode-resolved phonon coherence and specularity at graphene grain boundaries Open
In spite of their importance for understanding phonon transport phenomena in thin films and polycrystalline solids, the effects of boundary roughness scattering on phonon specularity and coherence are poorly understood because there is no …
View article: Determining interface structures in vertically aligned nanocomposite films
Determining interface structures in vertically aligned nanocomposite films Open
Vertically aligned nanocomposite (VAN) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are expected to play key roles in inducing functional properties, but our un…
View article: Double-layer ice from first principles
Double-layer ice from first principles Open
The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing interest in confined two-dimensional ice. Here we report a syst…
View article: The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper
The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper Open
We investigate the changes in grain boundary sliding (GBS) and intergranular decohesion in copper (Cu), due to the inclusion of bismuth (Bi), lead (Pb) and silver (Ag) substitutional impurity atoms at a symmetric tilt grain boundary (GB), …
View article: Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material
Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material Open
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed sin…
View article: Two Dimensional Ice from First Principles: Structures and Phase Transitions
Two Dimensional Ice from First Principles: Structures and Phase Transitions Open
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here, we report a first principles study of confine…
View article: 2D ice from first principles: structures and phase transitions
2D ice from first principles: structures and phase transitions Open
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…