نتایج جستجو برای: huckel molecular orbital theory

تعداد نتایج: 1425047  

Journal: :Journal of the Japan Society of Colour Material 1986

Journal: :Bulletin of the Chemical Society of Japan 1961

Journal: :journal of physical & theoretical chemistry 2004
k. zare n. karimi r.l savadi a. abedi m.a. sevedsadiadi

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

to investigation non-bonded interaction of the [cuf4]2- complex inside nanoring, we focus on the single wall boron-nitride b18n18 nanoring. thus, the geometry of b18n18 nanoring has been optimized by b3lyp method with epr-ii basis set and geometry of the [cuf4]2- complex has been optimized at b3lyp method with def2-tzvp basis set and stuttgart rsc 1997 effective core potential. also electronic ...

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