نتایج جستجو برای: total electron density
تعداد نتایج: 1429870 فیلتر نتایج به سال:
The electron localization function (ELF) and experimental and theoretical deformation electron density maps are compared for several earth materials and one representative molecule. The number and arrangement of the localized one-electron probability density domains generated in a mapping of the ELF correspond to the number and arrangement of the localized electron density domains generated in ...
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 reactions: H + B, B = adenine, cytosine, thymine and uracil, at ELab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/KohnSham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunc...
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