نتایج جستجو برای: ab initio method

تعداد نتایج: 1666872  

2013
Jelena Radić-Perić Miljenko Perić

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

2016
George Campbell

June last, we showed that the classes had, during the last ten years, undergone a very remarkable development. The increase has been more rapid and embarrassing in the Bengali class than in the English; the numbers in the one case having, during the period in question, undergone nearly a five-fold increase, and in the other, rather less than a three-fold. The Military or Hindustani class has no...

2000
Gerhard Raabe Yuekui Wang Jörg Fleischhauer

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

2004
Sher Alam Y. Matsui

X-ray Absorption Near Edge Structure [XANES] of FePt nanoclusters has been studied using a full multiple scattering, self-consistent field [SCF], real-space Green‘s function approach realized via the powerful ab initio FEFF8 code. One purpose of our study is to determine the sensitivity of Pt L3 edge with respect to the size and shape of the FePt nanoclusters. We also give the results of the ca...

1998
G. M. Black D. Donnelly K. L. Bell M. P. Scott F. P. Keenan

This Letter presents the first ab initio calculation, using the R-matrix method, of the cross section for photoejec-tion of a K-shell electron from neutral iron. A 9-state target state approximation is employed, and the results are compared with recent theoretical values, namely the Hartree-Dirac-Slater method data of Verner and co-workers (1993, 1995). At the highest photon energy considered (...

  Band offsets at semiconductor heterojunctions have been shown to be critically dependent on a number of factors. By applying the ab-initio pseudopotential method to the strained InGaAs/GaAs superlattice, we have been able to determine the dependence of the offsets on the strain in the system and on the indium composition. In addition, we have shown that it is possible to control the interface...

Salvador Casgrande

In this report, using the ab initio method of stability and electron-orbital properties of the complex (2,66-diaminopyridinium bis (4-hydroxy-pyridine-2, 6-dicarboxylate) dihydrate chromate III) with a change of ligand at position 17 It has been studied with ligands such as F, Cl, Br,,, and. The results indicate changes in energy levels, bipolar moments, and sustainability rates due to these ch...

Hamid Sadeghian Maliheh Alimardani Mehdi Bakavoli Nona Pooryaghoobi Tahmineh Bazzazan

  Objective(s): Recently we reported that the soybean 15-lipoxygenase (SLO) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards FeIII-OH in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. In this paper the results of a comparative study on the SLO inhibitory activities of the ...

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