Search results for "ddc:5"
showing 10 items of 1717 documents
Unusual packing of ET molecules caused by π–π stacking interactions with TRISPHAT molecules in two [ET][TRISPHAT] salts (ET=bis(ethylenedithio)tetrat…
2007
Abstract The synthesis, structure and physical properties of two new radical salts formed with the organic donor bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) and a racemic mixture of the chiral anion (tris(tetrachlorobenzenediolato)phosphate(V)) (TRISPHAT) are reported. The structure of the salts (ET)4[TRISPHAT]4 · 3.5H2O (1) and (ET)(TRISPHAT) · CH2Cl2 · CH3CN (2) has been solved by X-ray single crystal diffraction. Unusual packings of ET molecules are obtained in the two structures. The electrical properties indicate that both compounds are insulators. This is in agreement with the isolation of the ET molecules and their complete ionization. On the other hand, the anisotropy of …
Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex
2020
Abstract The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor–protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been challenging due to the high electron density of the fluorine atom. Nonetheless, reliable 19F chemical‐shift predictions to deduce ligand‐binding modes hold great potential for in silico drug design. Herein, we present a systematic QM/MM study to predict the 19F NMR chemical shifts of a covalently bound fluorinated inhibitor to the essential oxidoreductase tryparedoxin (Tpx) from African trypanosomes, the causative agent of African sleepi…
Acid Catalysis with Alkane/Water Microdroplets in Ionic Liquids
2021
Ionic liquids are composed of an organic cation and a highly delocalized perfluorinated anion, which remain tight to each other and neutral across the extended liquid framework. Here we show that n-alkanes in millimolar amounts enable a sufficient ion charge separation to release the innate acidity of the ionic liquid and catalyze the industrially relevant alkylation of phenol, after generating homogeneous, self-stabilized, and surfactant-free microdroplets (1–5 μm). This extremely mild and simple protocol circumvents any external additive or potential ionic liquid degradation and can be extended to water, which spontaneously generates microdroplets (ca. 3 μm) and catalyzes Brönsted rather …
Où en est-on dans les recherches sur le Campaniforme?
2011
Cet article présente les recherches récentes sur le Campaniforme de l'Europe, recherches menées au sein du Laboratoire d'archéologie préhistorique et anthropologie de l'Institut Forel - sciences de la Terre et de l'environnement - de l'Université de Genève.
When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4 Tetrahedral Species, (M = Ti, Zr, Hf, Th)
2003
Quantum chemical calculations suggest that a series of molecules with the general formula MAu4 are stable, where M = U, Th, and a group-4 atom. They correspond to Au in the formal valence state -1 and indicate that gold can act as a ligand similar to the halogen series. Of the MAu4 species studied, UAu4, the first predicted mixed gold uranium compound, has a short M-Au bond distance, 2.71 A, which would locate Au between Br and I from the bond length point of view in the U-tetrahalide series. Energetically, the U-Au bond is weaker than the corresponding U-Br and U-I bonds.
Electronic structure of EuO spin filter tunnel contacts directly on silicon
2011
We present an electronic structure study of a magnetic oxide/ semiconductor model system, EuO on silicon, which is dedicated for efficient spin injection and spin detection in silicon-based spintronics devices. A combined electronic structure analysis of Eu core levels and valence bands using hard X-ray photoemission spectroscopy was performed to quantify the nearly ideal stoichiometry of EuO “spin filter” tunnel barriers directly on silicon, and the absence of silicon oxide at the EuO/Si interface. These results provide evidence for the successful integration of a magnetic oxide tunnel barrier with silicon, paving the way for the future integration of magnetic oxides into functional spintr…
Mapping and assessing ecosystem services in the EU:Lessons learned from the ESMERALDA approach of integration
2018
The European Union (EU) Horizon 2020 Coordination and Support Action ESMERALDA aimed at developing guidance and a flexible methodology for Mapping and Assessment of Ecosystems and their Services (MAES) to support the EU member states in the implementation of the EU Biodiversity Strategy's Target 2 Action 5. ESMERALDA's key tasks included network creation, stakeholder engagement, enhancing ecosystem services mapping and assessment methods across various spatial scales and value domains, work in case studies and support of EU member states in MAES implementation. Thus ESMERALDA aimed at integrating various project outcomes around four major strands: i) Networking, ii) Policy, iii) Research an…
The Potsdam Open Source Radio Interferometry Tool (PORT)
2021
The Potsdam Open Source Radio Interferometry Tool (PORT) is the very long baseline interferometry (VLBI) analysis software developed and maintained at the GFZ German Research Centre for Geosciences. Chiefly, PORT is tasked with the timely processing of VLBI sessions and post-processing activities supporting the generation of celestial and terrestrial reference frames. In addition, it serves as a framework for research and development within the GFZ's VLBI working group and is part of the tool set employed in educating young researchers. Starting out from VLBI group delays, PORT estimates station and radio sources positions, as well as Earth orientation parameters, tropospheric parameters, a…
Geochemistry and isotope composition (Sr, Pb, δ66Zn) of Vulcano fumaroles (Aeolian Islands, Italy)
2018
We present and discuss temperatures, major and trace element gas geochemistry, radiogenic isotopes (Pb, Sr) and the first Zn isotope data of fumarole condensates and altered rocks from the Vulcano fumarolic field. The fumaroles of the La Fossa cone, sampled on 5th May 2015, have temperatures ranging between 233 and 427 °C. They plot compositionally on the mixing trend between the magmatic and hydrothermal end-members defined by previous studies, but are strongly displaced towards the hydrothermal component. Correlations of radiogenic (Sr, Pb) and stable isotopes of Zn with δ13CCO2 and several trace elements of the fumarolic acid condensates support mixing between the above mentioned distinc…
Combination of Searches for Invisible Higgs Boson Decays with the ATLAS Experiment
2019
Dark matter particles, if sufficiently light, may be produced in decays of the Higgs boson. This Letter presents a statistical combination of searches for H → invisible decays where H is produced according to the standard model via vector boson fusion, Z(ℓℓ)H, and W/Z(had)H, all performed with the ATLAS detector using 36.1 fb⁻¹ of pp collisions at a center-of-mass energy of √s = 13 TeV at the LHC. In combination with the results at √s = 7 and 8 TeV, an exclusion limit on the H → invisible branching ratio of 0.26(0.17-0.05+0.07) at 95% confidence level is observed (expected).