In the interaction of a 30 fs, 40 TW Ti:sapphire Hercules laser focused to the intensity of 1019 W/cm2onto a supersonic He gas jet, we observed quasi-monoenergetic electron beams with energy up to 300 MeV and an angular divergence of 10 mrad. We found that the initial plasma density significantly affects the resultant electron beam. For plasma densities ranging between 2×1019 to 3.5×1019 cm−3, ...

Seven cerium organometallic systems are studied using both density functional theory and multiconfigurational techniques in order to better understand the oxidation state of the metal in each of these systems. These calculations show that in formally Ce(IV) organometallic systems with electron-rich, carbon-based ligands the total number of Ce 4f electrons is closer to the formal value of a Ce(I...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

The spin-Hall effect in a ballistic 2D electron gas with Rashba-type spin-orbit coupling and smooth edge confinement is studied. We predict that the interplay of semiclassical electron motion and quantum dynamics of spins leads to several distinct features in spin density along the edge that originate from the accumulation of turning points from many classical trajectories. A strong peak is fou...

The flowfield of a magnetoplasmadynamic thruster was simulated numerically and the results compared to experimental measurements, in order to validate the code and obtain insight into underlying physical processes. The thruster chosen was the full-scale benchmark thruster, because it has been the subject of many experimental studies. The parallelized axi-symmetric code featured detailed physica...

the effect of interactions of various ia and iia cations with two positions of the adenine-thymine (a−t) and guanine-cytosine (g−c) base pairs on the geometries and individual hydrogen bond (hb) energies have been investigated by using the atoms in molecules (aim) method at the b3lyp/6-311++g(d,p) level of theory. the cations that possess higher charge/radius (q/rad) ratio make higher changes o...

We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyridine)iodine](+) and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine](+) BF4(-) complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. T...

Density functional reactivity theory (DFRT) employs the electron density and its related quantities to describe reactivity properties of a molecular system. Quantities from information theory such as Shannon entropy, Fisher information, and Ghosh-Berkowitz-Parr entropy are natural descriptors within the DFRT framework. They have been previously employed to quantify electrophilicity, nucleophili...