نتایج جستجو برای: scf calculations
تعداد نتایج: 115230 فیلتر نتایج به سال:
background: there are many reports regarding to effects of granulocyte colony-stimulating factor (g-csf) and stem cell factor (scf)alone in liver repair .but conflicting data have been reported regarding the role of growth factors such as g-csf and scf in the liver regeneration system. also, there is not such data regarding to effects of co-administration both of g-csf and scf in the liver dama...
A new approach to the evaluation of two-electron repulsion integrals over contracted Gaussian basis functions is developed. The new scheme encompasses 20 distinct, but interrelated, paths from simple shell-quartet parameters to the target integrals, and, for any given integral class, the path requiring the fewest floating-point operations (FLOPS) is that used. Both theoretical (FLOP counting) a...
The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self-consistent field (SCF) iterations in Hartree-Fock theory and Kohn-Sham density functional theory. The C-DIIS method requires the explicit storage of the density matrix, the Fock ...
A theory describing the equilibrium morphology and structural properties of solvent-free mesophases ABA triblock copolymers comprised comb-shaped blocks is developed using a strong-stretching self-consistent field (SS-SCF) analytical approach with architecture-dependent parameters molecular potential. Morphological phase diagrams are constructed by implementing two-layer model convex brushes wh...
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