نتایج جستجو برای: energy level
تعداد نتایج: 1682476 فیلتر نتایج به سال:
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...
abstract amino acids are building blocks of proteins, and play a vital role in living beings existence and their functionality. the interaction of these compounds with metal ions is of great importance to biochemists, and chemists, because their functions can be utilized as a model in understanding enzymes mechanism for transport of metal ions to tissues. among twenty essential amino acids w...
the paper presents an analysis of both energy intensity and energy demand for the italianindustrial sector. the aim of the paper is twofold: making a decomposition of energy intensity at the aggregate level and modeling energy demand at the firm level. the decomposition of energy intensity shows different patterns for the different sub-sectors in the period of interest. in the micro approach, p...
a one dimensional dynamic model for a riser reactor in a fluidized bed catalytic cracking unit (fccu) for gasoil feed has been developed in two distinct conditions, one for industrial fccu and another for fccu using various frequencies of microwave energy spaced at the height of the riser reactor (fccu-mw). in addition, in order to increase the accuracy of component and bulk diffusion, instanta...
A technique for avoiding infinite integrals in the calculation of the one-loop diagram contribution to the vacuum polarization component of an atomic energy level is presented. This makes renormalization unnecessary. Infinite integrals do not occur because, as it is shown, no delta functions are required for the Green’s functions. Thus there are none to overlap. This procedure is shown to produ...
this research is about the political economy of china in central asia. in this research the political & economic interactions affected on chinas political economy in central asia are examined. chinas goal of presence in central asia including political-security, economic and energy goals is described in one part. in another part, the trade relations between china and central asian countries ar...
The concept of quantum monodromy is introduced to give insight into the energy levels of systems with cylindrically symmetrical potential energy barriers. The K structure of bending progressions of bent molecules and the pendular states of dipolar molecules in strong electric ® elds are taken as molecular examples. Results are given for a two-dimensional champagne bottle model, for six computed...
NuShellX is a set of computer codes written by Bill Rae [1] that are used to obtain exact energies, eigenvectors and spectrosopic overlaps for low-lying states in shellmodel Hamiltonian matrix calculations with very large basis dimensions It uses a J-coupled proton-neutron basis, and J-scheme matrix dimensions of up to the order of 100 million can be considered. NuShellX@MSU is a set of wrapper...
A technique for avoiding infinite integrals in the calculation of the one-loop diagram contribution to the vacuum polarization component of an atomic energy level is presented. This makes renormalization unnecessary. Infinite integrals do not occur because, as it is shown, no delta functions are required for the Green’s functions. Thus there are none to overlap. This procedure is shown to produ...
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