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 semicircle approximates the shape of equipotential surfaces found in large-scale simulations and the selected radius was sufficiently large so that a temperature boundary condition of 300 K on the back edge did not affect the results. The thickness of the LSMO film was 20 nm. The metallic ...
Time dependent probability distributions of the changes of direction of atomic velocities are considered in order to examine in detail the shape of the trajectories obtained through molecular simulations. We have analysed the atomic motions obtained from molecuIar dynamics simulations of soft-sphere ...
If this is the case, the ability of the ligation of molecular oxygen to a central Cu ion as well as the ability of the electron donation from the Cu ion to ligated molecular oxygen is an important step in the cleavage reaction. A similar conclusion can be drawn from the LD measurements....
Cite this chapter Niraj Kumari, Mudit Dixit, Herbert W. Roesky& Lallan Mishra Abstract The precursor complexes of composition [Cu(bpy)2(H2O)](PF6)21and [Cu(bpy)2(NCS)](PF6)2(bpy = 2,2′-bipyridine) were initially prepared and characterized using spectroscopic (IR, UV-vis, ESR, Emission...
Shape-stable PCMFabrication processThermal propertiesComposite materialsMolten saltStudying the influence of various fabrication steps on the thermophysical properties of the shape-stable phase change materials (SSPCMs) is pivotal to adjust the thermophysical properties of the PCM/expanded graphite (EG) SSP...
Studying the influence of various fabrication steps on the thermophysical properties of the shape-stable phase change materials (SSPCMs) is pivotal to adjust the thermophysical properties of the PCM/expanded graphite (EG) SSPCMs. In light of this, three kinds of PCM samples involving different ...
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 condition of 300 K on the back edge did not affect the results. The thickness of the LSMO film was 20 nm. The ...
Prior to deposition, the chamber was evacuated to 5 × 10−6 mbar by a turbomolecular pump. The deposition rate of GMO was estimated to be around 2 nm/min. During film deposition, the pressure inside the chamber was adjusted to 5 × 10−2 mbar, with a gas composition ...