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Metergoline II: structure solution from powder diffraction data with preferred orientation and from microcrystal

Publications associées (110)

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Promising anti-cancer potency of 4,5,6,7-tetrahydrobenzo[d]thiazole-based Schiff-bases

Kurt Schenk, Farzaneh Fadaei Tirani

Four new Schiff-bases have been synthesized from the 1:2 M condensation of 4,5,6,7-tetrahydrobenzothiazole-2,6-diamine with 2-hydroxybenzaldehyde (SL3), 5-Bromo-2-hydroxybenzaldehyde (SL2), 2-hydroxy-3-methoxybenzaldehyde (SL3) and 2-hydroxy-1-naphthaldehy ...

ELSEVIER2020

Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Assil Bouzid, Carlo Massobrio

We provide an overview of what has been accomplished by our team, since 1998, in the area of first-principles molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network-forming disordered materials. After a broad introduct ...

IOP PUBLISHING LTD2020

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

The first examples of (arene)Os(II) curcuminoid derivatives have been prepared and characterized. The neutral complexes [(p-cym)Os(curc)Cl] (1) and [( p-cym)Os(bdcurc)Cl] ( 2), together with the cationic derivatives [( p-cym)Os(curc)(PTA)][SO3CF3] (3) and ...

ROYAL SOC CHEMISTRY2019

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NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

2019

Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media

László Forró, Endre Horvath, Andrzej Sienkiewicz, Alla Arakcheeva, Gaétan Charles Antoine Giriat, Bálint Náfrádi, Márton Kollár, Anastasiia Glushkova

The photovoltaic perovskite, methylammonium lead triiodide [CH3NH3PbI3 (MAPbI(3))], is one of the most efficient materials for solar energy conversion. Various kinds of chemical and physical modifications have been applied to MAPbI(3) towards better unders ...

International Union of Crystallography (IUCr)2019

Laue three dimensional neutron diffraction

Markus Strobl, Stavros Samothrakitis

This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach builds on forward mod ...

2019

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

Direct protein crystallization on ultrathin membranes for diffraction measurements at X-ray free-electron lasers

Henning Paul-Julius Stahlberg, Christian David

A new era of protein crystallography started when X-ray free-electron lasers (XFELs) came into operation, as these provide an intense source of X-rays that facilitates data collection in the 'iffract-before-destroy' regime. In typical experiments, crystals ...

International Union of Crystallography (IUCr)2017

The crystal structure of the Form A polymorph of N-cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino) ethoxy] phenyl] cyclopropyl] amino]-2-oxo-pyrazin-1-yl] benzamide (i.e., AZD7624), determined using single-crystal X-ray diffraction (scXRD) at 10 ...

Royal Society of Chemistry2017