نتایج جستجو برای: Total pi-electron energy
تعداد نتایج: 1693074 فیلتر نتایج به سال:
The theoretical treatment of cycle-effects on total pi-electron energy, mainly elaborated by Nenad Trinajstic and his research group, is re-stated in a general and more formal manner. It enables to envisage several other possible ways of measuring the cycle-effects and points at further directions of research.
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
in this paper some upper and lower bounds for the greatest eigenvalues of the pi and vertex pimatrices of a graph g are obtained. those graphs for which these bounds are best possible arecharacterized.
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...
The AIM parameters at the ring critical point (the electron density and its Laplacian, the total electron energy density and both its components, potential and kinetic electron energy densities), have been intercorrelated with aromaticity indices: the geometry-based HOMA and the magnetism-based NICS, NICS(1), and NICS(1)(zz). A set of 33 phenylic rings having possibly a diversified aromatic cha...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
Density functional theory (UB3LYP/6-31G(d,p)) was used to determine substituent effects on the singlet-triplet-state energy gap for 21 meta-substituted phenylnitrenium ions. It was found that strongly electron-donating substituents stabilize the triplet state relative to the singlet state. With sufficiently strong meta electron donors (e.g., m,m'-diaminophenylnitrenium ion) the triplet is predi...
Protons, AsO;, and NH: are competitive inhibitors of Pi in the oxidative esterification of Pi in chloroplasts. Pi, AsO;, NH:, and other monovalent cations are competitive inhibitors of H+ in the cation-H+ exchange reaction of chloroplasts. Since Pi and protons compete for the same electron-activated fixed anionic sites in chloroplasts, it is proposed that the initial energy-requiring step in ox...
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