The molecular geometry of crystalline 1-chlorosilatrane is computed at the self-consistent field (SCF) and density functional theory (DFT) levels of theory... Dillen,Jan - 《Journal of Physical Chemistry A》 被引量: 11发表: 2004年 An ab initio study of bonding trends in the series BO 3...
In the CSO or SSO film, an internal field, supported by line shape broadening (see Supplementary Fig. S8), results in an upward sloped potential gradient (from substrate to film surface) partially compensating the HBE shift of the CSO or SSO CLs at the interface with increasing depth ...
The simulation geometry consisted of a semicircular STO substrate with a radius of 2 μm and a metallic contact at the back. The semicircle approximates the shape of equipotential surfaces found in large-scale simulations and the selected radius was sufficiently large so that a temperature ...
Both the shape and intensity of the LD spectrum of dsDNA remained in the absence of the Cu(bpy)2 complex. The maximum intensity was observed at 258 nm. The presence of the Cu(bpy)2 complex caused a decrease in intensity, a 5 nm red-shifted maximum and a positive band above 300 nm ...
(PF6)23was isolated and characterized by its spectroscopic, mass, and elemental analysis data and its geometry is optimized without any constraint with plane-waveab initiodensity functional theory using solid state package Abinit. The emission and electrochemical properties of these complexes are studied...
(a,d). The reciprocal lattice points are shown as finite shapes to represent relrods, which are determined by the shape of grains and the geometry of the TEM sample20,33. A SAED is formed when the Ewald sphere of the incident electron beam cuts through these relrods. In a plan-view ...
The simulation geometry consisted of a semicircular STO substrate with a radius of 2 mm and a metallic contact at the back. The semicircle approximates the shape of equipotential surfaces found in large-scale simulations and the selected radius was sufficiently large so that a temperature boundary ...