We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated "on-the-fly" by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows fo...

We report, for the first time, a theoretical prediction of the (129)Xe nuclear magnetic resonance chemical shift tensor of xenon atom in a single crystal of silicalite at near-zero occupancy and the temperature dependence of the Xe NMR chemical shift tensor for the polycrystalline silicalite at maximum occupancy. The former is a measure of the sensitivity of the Xe tensor components to the loca...

Incomplete motional averaging of chemical shift anisotropy upon weak alignment of nucleic acids and proteins in a magnetic field results in small changes in chemical shift. Knowledge of nucleus-specific chemical shift (CS) tensor magnitudes and orientations is necessary to take full advantage of these measurements in biomolecular structure determination. We report the determination by liquid cr...

Cryptophane cages serve as host molecules to a Xe atom. Functionalization of cryptophane-A has permitted the development of Xe as a biosensor. Synthetic routes used to prepare cryptophanes result in racemic mixtures of the chiral cages. In the preparation of a tethered cryptophane-A cage for biosensor applications, some achiral and chiral substituents such as left-handed amino acids have been u...

The effect of subtle changes in the sigma-electron donor ability of 4-substituted pyridine ligands on the lead(II) coordination environment of (2,6-Me(2)C(6)H(3)S)(2)Pb (1) adducts has been examined. The reaction of 1 with a series of 4-substituted pyridines in toluene or dichloromethane results in the formation of 1:1 complexes [(2,6-Me(2)C(6)H(3)S)(2)Pb(pyCOH)](2) (3), [(2,6-Me(2)C(6)H(3)S)(2...

We introduce Banach algebras arising from tensor norms. By these Banach algebras we make Arensregular Banach algebras such that tensor product becomes irregular, where is tensor norm. Weillustrate injective tensor product, does not preserve bounded approximate identity and it is notalgebra norm.

In this paper, we calculate the relativistic bulk tensor and shear tensor of the relativistic accretion ows in the Kerr metric, overall and without any approximation. We obtain the relations of all components of the relativistic bulk and shear tensor in terms of components of four-velocity and its derivatives, Christoffel symbols and metric components in the BLF. Then, these components are deri...

In this paper, we study the tensor commutativity degree of pair of finite groups. Erdos introduced the relative commutativity degree and studied its properties. Then, Mr. Niroomand introduced the tensor relative commutativity degree, calculated tensor relative degree for some groups, and studied its properties. Also, he explained its relation with relative commutativity degree. In this paper, w...

background: gonad shielding has been recommended during pelvic x-rays since the 1950s. the popular method of gonad shielding is placement a lead shield in the midline of the pelvis. the aim of this study was to evaluate the prevalence and utility of gonad shielding in pediatrics undergoing pelvic x-rays.materials and methodsfollowing study approval, we retrospectively retrieved data from the di...

results the results showed that the epoxy plates 6 and 2 mm thick had the highest and the lowest averages of shielding effectiveness at 4.48 db and 1.90 db, respectively. however, increasing the thickness was useful up to 4 mm. in addition, in a similar attenuation pattern, x-band frequency was divided into lower, middle, and upper sections. the lower section had the highest shielding effective...