New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

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The isomerization of iridium(III) complexes with metalated N-heterocyclic carbene (NHC) ligands was studied. The fac isomers of complexes with 1-phenyl-3-methylbenzimidazolin-2-ylidene or 1-phenyl-3-benzylbenzimidazolin-2-ylidene ligands are transformed cl ...

We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

Cobalt(II) complexes featuring hexadentate amino-pyridyl ligands have been recently discovered as highly active catalysts for the Hydrogen Evolution Reaction (HER), whose high performance arises from the possibility of assisting proton transfer processes v ...

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

The spin waves in single crystals of the layered van der Waals antiferromagnet CoPS3 have been measured using inelastic neutron scattering. The data show four distinct spin wave branches with large (>14 meV) energy gaps at the Brillouin zone center indicat ...

Herein, we report the redox reactivity of a multimetallic uranium complex supported by triphenylsiloxide (−OSiPh3) ligands, where we show that low valent synthons can be stabilized via an unprecedented mechanism involving intramolecular ligand migration. T ...

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Chattez avec Graph Search

The acid-mediated isomerization of iridium(iii) complexes with cyclometalated NHC ligands: kinetic vs. thermodynamic control

Magnetic structure of the two-dimensional XY antiferromagnet Sr2CoSi2O7 studied using single-crystal neutron diffraction

Atomic-level structure determination of amorphous molecular solids by NMR

Many-body screening effects in liquid water

Selectively permeable microcapsules

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Electro- and photochemical H-2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

Spin wave spectra of single crystal CoPS3

A Route to Stabilize Uranium(II) and Uranium(I) Synthons in Multimetallic Complexes

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective