New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K
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Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H(2)salabza = N,N'-bis[(salicylidene)-2-aminobenzylamine] and H2Me-salabza = N,N'-bis[(methylsalicy ...
The benzothiazinone lead compound, BTZ043, kills Mycobacterium tuberculosis by inhibiting the essential flavo-enzyme DprE1, decaprenylphosphoryl-beta-D-ribose 2-epimerase. Here, we synthesized a new series of piperazine-containing benzothiazinones (PBTZ) a ...
We have observed a magnetic vortex lattice (VL) in BaFe2(As0.67P0.33)(2) (BFAP) single crystals by small-angle neutron scattering. With the field along the c axis, a nearly isotropic hexagonal VL was formed in the field range from 1 to 16 T, and no symmetr ...
Cooperative fluorescence resonance energy transfer effect is experimentally demonstrated for a few crystals doped with rare-earth ions. We show that, at the liquid helium temperatures in similar crystals, coherent cooperative fluorescence resonance energy ...
We employed ab initio global structural prediction algorithms to obtain the ground-state structure of CuBO2 This is a very promising p-type transparent conductive oxide that was synthesized recently, and thought to belong to the delafossite family. We prov ...
Despite the development of crystal engineering, it remains a great challenge to predict the crystal structure even for the simplest molecules, and a clear link between molecular and crystal symmetry is missing in general. Here we demonstrate that the two-d ...
In recent years quantum antiferromagnets with an intrinsically disordered (“spin liquid”) ground state and an energy gap in the spin excitation spectrum have received a great deal of attention. In search for new experimental realizations of spin-ladder and ...
Pseudomonas phage phi KZ and its two close relatives phi PA3 and 201 phi 2-1 are very large bacteriophages that form a separate branch in phage classification because their genomes are very different from the rest of GenBank sequence data. The contractile ...
Sheet metal formability has been studied for a half century. The sheet formability is mostly described by the Forming Limit Diagram (FLD). A prediction of this FLD is a source of interest for industrial companies. Indeed knowing the FLD of a material allow ...
We report here the first fully oh initio determination of C-13 NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, ful ...