Publications de Ulrich Aschauer

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Christian Wäckerlin, Ulrich Aschauer, Xing Wang, Mehdi Heydari

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Amer Chemical Soc2023

Interactions of Tris with rutile surfaces and consequences for in vitro bioactivity testing

Paul Bowen, Ulrich Aschauer

Tris(hydroxymethyl)aminomethane (Tris) has been used as the buffer in bioactivity testing for over two decades and has become a standard choice for the scientific community. While it is believed to be non-interacting, the extent of its interactions with ti ...

Elsevier2021

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

Raffaella Buonsanti, Anna Loiudice, Ulrich Aschauer, Valeria Mantella, Seryio Saris

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 ...

2019

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

Nicola Marzari, Iurii Timrov, Ulrich Aschauer, Matteo Cococcioni

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 ...

AMER PHYSICAL SOC2019

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

Sophia Haussener, Ulrich Aschauer, Yannick Kenneth Gaudy

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 ...

Royal Society of Chemistry2018

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

Paul Bowen, Ulrich Aschauer, Azade Yazdan Yar

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 ...

2018

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

Paul Bowen, Ulrich Aschauer, Azade Yazdan Yar

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 ...

2018

Versatility of Pyridoxal Phosphate as a Coating of Iron Oxide Nanoparticles

Heinrich Hofmann, Marijana Mionic Ebersold, Josefina Adriana Maria Bastiaansen, Ulrich Aschauer, Débora Bonvin

Pyridoxal 5'-phosphate (PLP) is the most important cofactor of vitamin B-6-dependent enzymes, which catalyses a wide range of essential body functions (e.g., metabolism) that could be exploited to specifically target highly metabolic cells, such as tumour ...

Mdpi Ag2017

Synthesis of Responsive Two-Dimensional Polymers via Self-Assembled DNA Networks

Duncan Thomas Lindsay Alexander, Ulrich Aschauer, Hao Yu

Despite a growing interest in two-dimensional polymers, their rational synthesis remains a challenge. The solution-phase synthesis of a two-dimensional polymer is reported. ADNA-based monomer self-assembles into a supra-molecular network, which is further ...

Wiley-VCH Verlag GmbH2017

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

Heinrich Hofmann, Duncan Thomas Lindsay Alexander, Ulrich Aschauer, Diego Chiappe, Marc Moniatte, Débora Bonvin, Marijana Mionic Ebersold

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 ...

Wiley-Blackwell2017