Publications by Ulrich Aschauer

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

Despite many years of intensive research there still remain many unresolved questions in powder and ceramic technology. A majority of these issues are linked to interfacial phenomena of atomic scale origin, which makes their experimental investigation very ...

Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...

Intermediate band gap semiconductors are an underex-plored class of materials with unique optical properties of interest for photovoltaic and optoelectronic applications. Herein, we synthesize highly crystalline cubic Cu3VS4 nanocrystals with tunable edge ...

The exact mechanism of creep resistance enhancement due to yttrium (Y) doping in a-alumina is still subject to speculation, although it is known that dopants segregate strongly to grain boundaries. The current work applies atomistic simulation techniques t ...

Microstructural control is a key aspect in producing ceramics with tailored properties and is often achieved by using dopants in a rather empirical fashion. Atomic scale simulations could provide much needed insight but the long-standing challenge of linki ...

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 ...

In biological environments, the surface of nanoparticles (NPs) are modified by protein corona (PC) that determines their biological behavior. Unfortunately, in vitro tests still give different PC than in vivo tests causing in vitro-in vivo discrepancy; hen ...

Fabrication conditions to obtain dense electrolyte double layers on a porous micro-tubular cathode substrate were investigated. Porous tubes of a nickelate material, Nd1.95NiO4 + δ, were fabricated by cold-isostatic pressing (CIP) and sintering. Thin ﬁlms ...

Ceramic lasers have advantages such as better optical homogeneity, cheaper production, and more freedom in shape compared with monocrystalline lasers. However, equal or better laser performances are required. Interface segregation is important as ceramics ...

We developed a validated numerical model capable of predicting the photocurrent-voltage characteristics of oxide and oxynitride particle-based photoelectrodes and identifying the critical parameters affecting the performance of those photoelectrodes. We us ...

This study investigates the composition of free surfaces of neodymium-doped yttrium–aluminum–garnet, using energy minimization techniques. Atomistic modeling shows that the dopant is concentrated in a zone within 0.5 nm ̊of the surface, the enrichment fact ...

The hydroxylated surface structures of seven morphologically important crystallographic surfaces of hematite were calculated allowing the determination of the surface energies and, consequently,the hematite equilibrium morphology. The docking of two organi ...

Ulrich Aschauer

Chat with Graph Search

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Atomistic simulation in powder technology : from growth control and dispersion stabilization to segregation at doped interfaces

Adsorption Free Energy of Single Amino Acids at the Rutile (110)/ Water Interface Studied by Well-Tempered Metadynamics

Synthesis and Size-Dependent Optical Properties of Intermediate Band Gap Cu3VS4 Nanocrystals

Atomistic Simulation of Y-Doped alpha-Alumina Interfaces

Atomistic modeling of dopant segregation in alpha-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility

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

Protein Corona: Impact of Lymph Versus Blood in a Complex In Vitro Environment

Cathode-supported micro-tubular SOFCs based on Nd1.95NiO4 + δ: Fabrication and characterisation of dip-coated electrolyte layers

Surface and Mirror Twin Grain Boundary Segregation in Nd:YAG: An Atomistic Simulation Study

Determination and optimization of material parameters of particle-based LaTiO2N photoelectrodes

Grain Growth in Doped Oxide Ceramics: From Nanosizes Powders and Atomistic Simulations to Tailored Interfaces

Atomistic Modeling Study of Surface Segregation in Nd:YAG

Growth modification of hematite by phosphonate additives