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We performed an ab initio mol. dynamics simulation of the paramagnetic transition metal ion Cr3+ in aq. soln. Isotropic hyperfine coupling consts. between the electron spin of the chromium ion and nuclear spins of all water mols. have been detd. for instan ...
Magnetic Resonance Imaging (MRI) offers an amazing number of ways to probe the human body. It is a wonderful symbiosis of engineering, science and medicine. The power of MRI is its ability to probe a variety of physical mechanisms that can then not only re ...
Mass selected cations of Ag-clusters are deposited, together with Ar seeded with CO2 (or other electron scavengers such as O2, N2O, or CCl4), on a cold substrate, while being flooded with low energy electrons. Optical absorption measurements re ...
Mononuclear trivalent lanthanide complexes with formula [Ln(L)(NO3)3] [in which L=4,4-difluoro-8-(2:2;6:2-terpyridin-4-yl)-1,3,5,7-tetramethyl-2,6-diethyl-4-bora-3a,4a-diaza-s-indacene (Boditerpy)] are reported for Ln=Yb, Nd, Er, La and Gd. According to th ...
We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more th ...
Carbamoylphosphate has been shown to be the educt for the synthesis of the CN ligands of the NiFe metal centre of hydrogenases from Escherichia coli. In the absence of carbamoylphosphate, cells accumulate a complex of two hydrogenase maturation proteins, n ...
A new series of iridium(III) mixed ligand complexes TBA[Ir(ppy)2(CN)2] (1), TBA[Ir(ppy)2(NCS)2] (2), TBA[Ir(ppy)2(NCO)2] (3), and [Ir(ppy)2(acac) (4) (ppy = 2-phenylpyridine; acac ...
Compounds made of transition metal ions on a triangular lattice may have orbitally degenerate eg states. This is the case for LiNiO2 and NaNiO2 : the Ni3+ ions are in a low-spin state, leaving the last electron of the d-shell in the eg orbitals. In order t ...
Photoluminescence of p-type modulation doped (Cd,Mn)Te quantum wells is studied with carrier density up to 5 X 10(11) cm(-2) at various spin splittings. This splitting can be made larger than the characteristic energies of the system thanks to the giant Ze ...
Electronic structure changes are at the origin of the making, breaking and transformation of bonds. These changes can be visualized by measuring the geometric structure in "real-time" during the course of a chemical reaction, a biological function or a phy ...