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Publications associées (28)

Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy

Reinis Ignatans

Despite increasing attention for the recently found ferro- and antiferroelectric properties, the polymorphism in hafnia- and zirconia-based thin films is still not sufficiently understood. In the present work, we show that it is important to have a good qu ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

A Precious Catalyst: Rhodium-Catalyzed Formic Acid Dehydrogenation in Water

Gabor Laurenczy, Cornel Fink

The performance of rhodium complex [Cp*Rh(bis(pyrazol-1-yl)methane)Cl]Cl was evaluated for formic acid dehydrogenation in aqueous solution. Solid-state X-ray diffraction helped to confirm the catalyst structure. Multinuclear NMR spectroscopy was employed t ...

WILEY-V C H VERLAG GMBH2019

Three-dimensional scanning transmission electron microscopy of dislocation loops in tungsten

Cécile Hébert, Robin Schäublin, Soheil Hasanzadeh

Scanning transmission electron microscopy (STEM) imaging using diffraction contrast is a powerful technique to assess crystal defects. In this work it is used to assess the spatial distribution of radiation induced defect in tungsten. In effect, its irradi ...

PERGAMON-ELSEVIER SCIENCE LTD2018

Incommensurate atomic density waves in the high-pressure IVb phase of barium

Gervais Chapuis, Alla Arakcheeva, Philip Pattison, Vladimir Dmitriev

The host–guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the r ...

Int Union Crystallography2017

Zinc blende-wurtzite polytypism in nanocrystalline ZnO films

Christophe Ballif, Aïcha Hessler-Wyser, Cécile Hébert, Sylvain Nicolay, Duncan Thomas Lindsay Alexander, Lorenzo Fanni, Arthur Brian Aebersold

ZnO is commonly observed and assumed to crystallize fully in a wurtzite structure. Indeed, While polytypism between a wurtzite and a zinc blende phase is often seen in some II-VI compounds, it has only rarely been observed in ZnO. Here, by means of automat ...

Elsevier2017

Positional Variance in NMR Crystallography

David Lyndon Emsley, Albert Hofstetter

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...

American Chemical Society2017

Two-dimensional crystallization of the mouse serotonin 5-HT3A receptor

Horst Vogel, Henning Paul-Julius Stahlberg, Ghérici Hassaïne

The mouse serotonin 5-HT3A receptor is a homo-pentameric ligand-gated ion channel (pLGIC) mediating fast excitatory neurotransmission in the central nervous system. The molecular mechanism of ion permeation of 5-HT3A receptors triggered by the neurotransmi ...

Pergamon-Elsevier Science Ltd2017

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