نتایج جستجو برای: density functional calculations
تعداد نتایج: 1040617 فیلتر نتایج به سال:
Journal:
Journal of Physical and Theoretical Chemistry
2005
G. Ghassemi
M. Monajemi
M.A Seyed Sajjadi
R. Sayyadi
Structural and magnetic properties of purine and pyrimidine nucleotides (CMP, UMP, dTMP, AMP, GMP, IMP) were studied at different levels of ab initio molecular orbital theory. These calculations were performed at the hartree-fock level and density functional B3LYP methods. Geometries were fully optimized by following Cs symmetry restrictions. The standard 6-31G** basis set which includes polari...
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