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...

Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal (95)Mo NMR experiments. Within a molecular approach, the effects of major computation...

Solid-state Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal Mo NMR experiments. Within a molecular approach, the effects of major computational param...

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.

School of Physics, DST/NRF Centre of Excellence in Strong Materials and Materials Physics Research Institute, University of the Witwatersrand, Private Bag 3, WITS 2050, Johannesburg, South Africa Department of Physics, Tamkang University, Tamsui 251, Taiwan Physics Department, University of Johannesburg, Auckland Park 2006, South Africa Nanotechnology and Advanced Materials Research Instiute, S...

and oxidation S. C. Ray, U. Palnitkar, C. W. Pao, H. M. Tsai, W. F. Pong, I-Nan Lin, P. Papakonstantinou, Abhijit Ganguly, L. C. Chen, and K. H. Chen Department of Physics, Tamkang University, Tamsui 251, Taiwan NRI, School of Electrical and Mechanical Engineering, University of Ulster at Jordanstown, Newtownabbey, County Antrim BT37OQB, Northern Ireland, United Kingdom Center for Condensed Mat...