A new approximation for post-Hartree Fock (HF) methods is presented applying ten-sor decomposition techniques in the canonical product tensor format. In this ansatz, multidimensional tensors like integrals or wavefunction parameters are processed as an expansion of one-dimensional representing vectors. This approach has the potential to decrease the computational effort and the storage requirem...

A triple-port burner was used in this study, and a numerical simulation employed to investigate the entropy generation rate of CH4–N2O diffusion flames at R id="M2"> ratio = 1 . Here, id="M3"> ratio refers oxidizer flow velocity fuel velocity. In order scrutinize decomposition effect N2O ...

This study investigates the wear of W- and Mo-alloyed Ti 1-x-y Al x Me y N coatings (Me = W, Mo) with ? 0.55 0.10 during high-speed turning stainless steel 316L. A difference in crater rate was observed between TiAlN coatings. The behavior sliding area is characterized detail for two different regions by scanning transmission electron microscopy energy dispersive X-ray spectroscopy. thin adhere...

The synergistic effects of Mo, Ti, and Cr on nanoscale precipitation mechanical properties maraging stainless steels were systematically studied using high-resolution scanning transmission electron microscopy, atom probe tomography (APT), thermodynamic first-principles calculations, tests. Our results reveal a notable pathway involving the co-precipitation Ni3Ti, Mo-enriched, Cr-rich precipitat...

An efficient synthetic method for the preparation of TAS tris(pyrazolyl)methylthiolate (3) is reported. Nucleophilic exchange reactions with 3 gave (pyr)C(=S)SC(pyr)3 (4) and MeSC(pyr)3 (5). 5 acts as scorpionate ligand in [MeSC(pyr)3Cr(CO)3] (6), from the decomposition of TDAE2+ [SC(pyr)3Mo(CO)3-]2 by SO2FCl TDAE2+[O=MoF4-F-Mo(=O)Cl4]2- (8) was isolated. The X-ray structures of 3-6 and 8 are d...

The hexaethylcyclohexaarsoxane complexes [{M(CO)3}2{c>’c/o-(C2H 5A sO)6}], M = Cr, Mo, W, 2 4 have been prepared by the reaction o f (C2H 5AsO)n with the respective metal hexacarbonyl in toluene and characterized by their IR and NM R spectroscopic data. For 2 the molec­ ular structure was established by X-ray structural analysis. The 12 atoms o f the As60 6 ring form a flattened cuboctahedron i...

We investigated curvature-enhanced spin-orbit coupling (SOC) and spinterface effect in carbon-based organic spin valves (OSVs) using buckyball C60 and C70 molecules. Since the naturally abundant (12)C has spinless nuclear, the materials have negligible hyperfine interaction (HFI) and the same intrinsic SOC, but different curvature SOC due to their distinct curvatures. We fitted the thickness de...

The interaction of oxygen with a carburized Mo(100) surface was investigated at different temperatures (300-1000 K). The different information depths of low-energy ion-scattering (LEIS) spectroscopy, with topmost layer sensitivity, Auger electron spectroscopy (AES), and angle-resolved X-ray photoelectron spectroscopy (ARXPS) allowed us to discriminate between reactions on the topmost layer and ...

Multi-walled carbon nanotubes (MWCNTs) have been successfully modified with TiO2 nanoparticles via a two-step hydrolysis technique. Firstly, the pristine MWCNTs are functionalized in nitric acid (HNO3) to creation of oxygen containing groups. Secondly, synthesized on surface through method. The samples used as photocatalyst for decomposition methyl orange (MO) dye organic pollutant. characteriz...