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Related publications (28)

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

Azade Yazdan Yar

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 ...

EPFL2018

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

Bacterial adhesion and inactivation on Ag decorated TiO2-nanotubes under visible light: Effect of the nanotubes geometry on the photocatalytic activity

Sami Rtimi

This study investigates the effect of the diameter of TiO2 nanotubes and silver decorated nanotubes on optical properties and photocatalytic inactivation of Escherichia coli under visible light. The TiO2 nanotubes (TiO2 -NTs) were prepared using the electr ...

2018

Phonon-Driven Selective Modulation of Exciton Oscillator Strengths in Anatase TiO2Nanoparticles

Majed Chergui, Edoardo Baldini, Tania Palmieri, Enrico Pomarico, Thomas Charles Henry Rossi, Malte Oppermann, Gerald Auböck

The way nuclear motion affects electronic responses has become a very hot topic in materials science. Coherent acoustic phonons can dynamically modify optical, magnetic, and mechanical properties at ultrasonic frequencies, with promising applications as se ...

American Chemical Society (ACS)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

Structure of a model TiO2 photocatalytic interface

Gabriele Tocci

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 ...

Nature Publishing Group2017

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Majed Chergui, Thomas Charles Henry Rossi, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann, Dominik Kinschel, Fabio Giacomo Santomauro, James Michael Budarz

We review our recent results on the implementation of picosecond (ps) X-ray absorption spectroscopy to probe the electronic and geometric structure of centres formed by photoexcitation of solar materials such as TiO2 polymorphs and inorganic Cs-based perov ...

2017

Strongly bound excitons in anatase TiO2 single crystals and nanoparticles

Majed Chergui, Marco Grioni, Edoardo Baldini, Arnaud Magrez, Gerald Auböck, Helmuth Berger, Simon Karl Moser

Anatase TiO2 is among the most studied materials for light-energy conversion applications, but the nature of its fundamental charge excitations is still unknown. Yet it is crucial to establish whether light absorption creates uncorrelated electron-hole pai ...

Nature Publishing Group2017

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