quasicrystals are a group of materials with the quasi-periodic structure, and since their discovery in 1980 their specially interesting physical properties have attracted the attention of many researchers. the lack of translational periodicity makes the numerical calculations of their physical properties much more difficult than the crystalline solids. in this work we present a detailed numeric...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

the synthesis of smcl3(thf)3 from smcl3.6h2o is described. the reaction of smcl3(thf)3 with nabh4 in dry thf gave white microcrystalline tris (tetrahydroborato) tris (tetrahydrofuran) samarium (iii), sm(bh4)3(thf)3. the vibrational and magnetic properties of sm(bh4)3(thf)3 have been studied.

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...