scholarly journals Short-range interactions in a two-electron system: Energy levels and magnetic properties

2002 ◽  
Vol 66 (16) ◽  
Author(s):  
L. G. G. V. Dias da Silva ◽  
M. A. M. de Aguiar
Keyword(s):  
Magnetic Properties ◽  
Short Range ◽  
Energy Levels ◽  
Electron System ◽  
System Energy

The Covalence Effect of the Electron States of ZnSe:Co2+

2006 ◽  
Vol 61 (7-8) ◽  
pp. 357-363 ◽  
Author(s):  
Jia-Jun Chen ◽  
Mao-Lu Du ◽  
Ti-Xian Zheng
Keyword(s):  
Magnetic Properties ◽  
Experimental Finding ◽  
Energy Levels ◽  
Electron System ◽  
Energy Matrix ◽  
Electron States ◽  
Factors Associated ◽  
Impurities In Semiconductors ◽  
Optical And Magnetic Properties

In the investigation of the optical and magnetic properties of 3dN ion impurities in semiconductors, the contribution of the covalence must be considered. A modified d function (d∗) and two covalent factors associated with the t2 and e orbitals have been adopted for describing this covalence. We present the contribution of the covalent factors to the energy matrix of the d∗7 electron and d∗3 hole system. This suggests that the dN electron system cannot be explained with the d10−N hole system when the covalence is considered. The calculation of the energy levels by the d∗7 energy matrix agrees with the experimental finding of ZnSe:Co2+. - PACS numbers: 71.70.Ch, 71.55.Gs

In silico study of binding affinity of nitrogenous bicyclic heterocycles: fragment-to-fragment approach

2020 ◽  
Vol 15 (2) ◽  
pp. 49-59
Author(s):  
Yevheniia Velihina ◽  
Nataliya Obernikhina ◽  
Stepan Pilyo ◽  
Maryna Kachaeva ◽  
Oleksiy Kachkovsky ◽  
...  
Keyword(s):  
Amino Acids ◽  
Binding Affinity ◽  
In Silico ◽  
Density Functional ◽  
Energy Levels ◽  
Aromatic Amino Acids ◽  
Electron System ◽  
High Energy ◽  
Proton Donor ◽  
Stabilization Energy

The binding affinity of model aromatic amino acids and heterocycles and their derivatives condensed with pyridine were investigated in silico and are presented in the framework of fragment-to-fragment approach. The presented model describes interaction between pharmacophores and biomolecules. Scrupulous data analysis shows that expansion of the π-electron system by heterocycles annelation causes the shifting up of high energy levels, while the appearance of new the dicoordinated nitrogen atom is accompanied by decreasing of the donor-acceptor properties. Density Functional Theory (DFT) wB97XD/6-31(d,p)/calculations of π-complexes of the heterocycles 1-3 with model fragments of aromatic amino acids, which were formed by π-stack interaction, show an increase in the stabilization energy of π-complexes during the moving from phenylalanine to tryptophan. DFT calculation of pharmacophore complexes with model proton-donor amino acid by the hydrogen bonding mechanism (H-B complex) shows that stabilization energy (DE) increases from monoheterocycles to their condensed derivatives. The expansion of the π-electron system by introducing phenyl radicals to the oxazole cycle as reported earlier [18] leads to a decrease in the stabilization energy of the [Pharm-BioM] complexes in comparison with the annelated oxazole by the pyridine cycle.

Magnetic properties and short-range order in Co-Nb-B alloys

1985 ◽  
Vol 31 (11) ◽  
pp. 7213-7218 ◽  
Author(s):  
B. W. Corb ◽  
R. C. O’Handley
Keyword(s):  
Magnetic Properties ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

Observation of short range ferromagnetic interactions and magnetocaloric effect in cobalt substituted Gd5Si2Ge2

2017 ◽  
Vol 19 (19) ◽  
pp. 12282-12295 ◽  
Author(s):  
Bhagya Uthaman ◽  
P. Manju ◽  
Senoy Thomas ◽  
Deepshikha Jaiswal Nagar ◽  
K. G. Suresh ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetocaloric Effect ◽  
Strong Correlation ◽  
Short Range ◽  
Ferromagnetic Interactions

Gd5Si2−xCoxGe2 compounds exhibit a strong correlation between their structure and magnetic properties showing Griffith's like phases and magnetocaloric effect.

Effect of short-range order on the magnetic properties of Fe-B-C amorphous alloys: NMR and magnetization measurements

1992 ◽  
Vol 45 (9) ◽  
pp. 4695-4699 ◽  
Author(s):  
S. H. Ge ◽  
M. X. Mao ◽  
G. L. Chen ◽  
Z. H. Chen ◽  
C. L. Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Amorphous Alloys ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Magnetization Measurements
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