نتایج جستجو برای: Participation of atomic orbital
تعداد نتایج: 21188500 فیلتر نتایج به سال:
In this study, the drug combination of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride or Procychelidine was applied on fullerene and its dual halogen derivatives were optimized in the position of carbon 62. In this study, using initial computation methods, the rate of participation of atomic orbitals and hybrid coefficients in adjacent adjacent atoms was ca...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
with the introduction of communicative language teaching, a large number of studies have concerned with students’ oral participation in language classrooms. although the importance of classroom participation is evident, some language learners are unwilling to engage in oral activities. this passivity and unwillingness to participate in language classroom discussions is known as “reticence”. rev...
abstract the following study, in the first place, attempted to examine the effect of less experienced teachers participation in experienced teachers classes on their own skills and teaching methodology, in the second place, attempted to find out the role of teachers training in students achievements. for this purpose, 21 efl teachers were selected according to available sampling in kish l...
a simple, sensitive and selective method for solvent extraction and spectrophotemetric determination of lanthanum (ii) europium (iii), and cerium (iii) is described , the rare earth metals are extracted into chloroform solution of n-phenylbenzohydroxamic acid (pbha) at ph 9-10 various parameters are studied to optimize the extraction conditions. the molar absorptivity is found to increase from ...
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...
Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...
electronic structure investigation of octahedral complex and nano ring by nbo analysis: an epr study
to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...
abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...
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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