نتایج جستجو برای: hydrogen molecule
تعداد نتایج: 273232 فیلتر نتایج به سال:
Hydrogen is an unusual substance in that its molecule exists in two forms, known as ortho and para, with markedly different properties. Energy level of the ortho molecule is higher than para, therefore, the latter is employed for industrial purposes. Consequently, for a high conversion of ortho to para hydrogen a catalyst reactor must be employed. Therefore, one of the main obj...
In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, and explicit models such as introducing hydrogen bonds to the cluster structures. The obtained res...
to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...
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...
To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...
Background: The aim of this study was to investigate interaction between vanillin and alpha-, beta- and gamma-cyclodextrin carriers for targeted drug delivery and compare the performance between them using theoretical methods. Methods: All theoretical calculations were performed on a Intel® Core™ i5 Processors computer at Kerman University using Gaussian 09 program package (Gaussian, Inc., Wal...
hydrogen bonding of dppe with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.interaction with water molecules causes some changes in the geometry of dppe which were explained bythe contribution of zwitterionic form of dppe molecule, a...
S1 Compound I X-ray XYZ coordinates . . . . . . . . . . . . . . . . 4 S2 Compound II X-ray XYZ coordinates . . . . . . . . . . . . . . . 4 S3 Compound III (molecule A) X-ray XYZ coordinates . . . . . . . 4 S4 Compound III (molecule B) X-ray XYZ coordinates . . . . . . . 5 S5 Compound IV (molecule A) X-ray XYZ coordinates . . . . . . . 5 S6 Compound IV (molecule B) X-ray XYZ coordinates . . . . ...
Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.Interaction with water molecules causes some changes in the geometry of DPPE which were explained bythe contribution of zwitterionic form of DPPE molecule, a...
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