tyrosinase is a multifunctional copper-containing enzyme. it can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  to find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were ...

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were ...

We report the results of 27Aland 93Nbnuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements in PrNb2Al20 single crystals. The field angle dependence of the observed 93Nb-NMR lines for the single crystal at around 5 T and at 50K is reproduced by a simulation using previously reported NQR parameters νQ,Nb ≈ 1.82MHz and ηNb ≈ 0, while 27Al-NMR lines were not reproduce...

In this paper experimental results obtained by both 75As NQR and EPR spectroscopy are presented for the three-component system As-Sb-Se. The 75As NQR spectra of glasses of structures (As2Se3)0.78(Sb2Se3)0.22, (As2Se3)0,75(Sb2Se3)0.25, (As2Se3)0.5(Sb2Se3)0.5 have broad lines with two Sb-NQR lines (corresponding to the Sb2Se3 units) and two 75As-NQR lines (corresponding to the As2Se3 units). Diff...

The sodium -pumping NADH: ubiquinone oxidoreductase (Na+-NQR) is the main ion pump and the primary entry site for electrons into the respiratory chain of many different types of pathogenic bacteria. This enzymatic complex creates a transmembrane gradient of sodium that is used by the cell to sustain ionic homeostasis, nutrient transport, ATP synthesis, flagellum rotation and other essential pro...

An FPGA based NQR spectrometer has been designed for detection of N nuclei. The digital circuits required for NQR spectrometer i.e Pulse Programmer, DDS, digital receiver have been built inside FPGA. Combining FPGA chip with analog components, NQR spectrometer has been developed. N from NaNO2 is observed using same spectrometer. By adding a permanent magnet of uniform field NMR signal of proton...

Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...