In the title compound, C(16)H(18)N(2)O(4)S, the dihedral angle between the hy-droxy-phenyl ring and the plane of the thio-urea moiety is 54.53 (8)°. The H atoms of the NH groups of thio-urea are positioned anti to each other. In the crystal, inter-molecular N-H⋯S, N-H⋯O, and O-H⋯S hydrogen bonds link the mol-ecules into a three-dimensional network.

A detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters has been carried out. Minimum energy pathways (MEP) have constructed via DFT/PBE0/def2tzvp method using NEB functional optimized structures, points minima transition states calculated. two-step process for conversion formamide to methylamine under action H2 considered as a test reaction. The ...

The dependence of ab initio many-body perturbation theory within the $GW$ approximation on eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate accuracy recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot ($G_0W_0$) cal...

IL-4 is a key cytokine associated with allergy and asthma. Induction of cell signaling by IL-4 involves interaction with its cognate receptors, a complex of IL-4Ralpha with either the common gamma-chain or the IL-13R chain alpha1 (IL-13Ralpha1). We found that IL-4 bound to the extracellular domain of IL-4Ralpha (soluble human (sh)IL-4Ralpha) with high affinity and specificity. In contrast with ...

The double defect in diamond, vacancy (V) plus 〈100〉 self-split-interstitial (V+I), is investigated at the ab initio quantum mechanical level, by considering the vicinal case VI1 (V is one of the first neighbors of one of the two C atoms constituting the I defect) and the two possible "second neighbors" cases, VI2D, VI2S, in which a carbon atom is a first neighbor of both V and I. The case in w...