theoretical calculations
Enol and enethiol occurrence for some ketones and thioketones . Mass spectrometry and theoretical calculations
... As the thiocarbonyl group exhibits characteristic absorption in the UV/VIS region, the thione form can be detected spectrophotometrically [14]. The prototropic tautomerism of thiones can also be detected by infrared ...
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The Electronic Structure of NiO by means of Electron Spectroscopies and theoretical calculations
... and theoretical cluster ...Cluster calculations per- formed in octahedral and pyramidal symmetry show that for surface Ni atoms 共pyramidal兲 the main line of the spectrum is shifted by ...
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Measurements of time average series resonance effect in capacitively coupled radio frequency discharge plasma
... Fourier transformations (Fig. 3), correction factors, and dif- ferences in current with and without PSR effect (Fig. 6) that the self excitation of rf current harmonics, which increases with decreasing pressure, leads to ...
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Donor-related density of states and polarizability in a GaAs-(Ga, Al)As quantum-well under hydrostatic pressure and applied electric field
... Theoretical calculations have been used to assess the influence of both an external electric field and hy- drostatic stress on the binding energy, impurity polarizability, as a function of the impurity ...
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Theoretical and Experimental Vibrational Spectroscopic Investigation of Two R1R2 Diphenylsilyl Containing Monomers and Their Optically Active Derivative Polymer
... corresponding theoretical frequencies in the IR spectrum were assigned at 1739, 1696 cm −1 and 1756, 1618 cm −1 by using DFT and HF methods, ...the theoretical Raman spectra they were predicted at 1781 ...
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First-Principles Calculations of the Electronic and Structural Properties of GaSb
... first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide ...This theoretical study was carried out using the Density ...
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Plutonium tricarbide isomers: A theoretical approach
... DFT calculations were performed with a Pople basis set (6-311G+3df) for the carbon atoms and a combined Stutgart- Dresden pseudopotential and basis set for the Plutonium ...
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Informality in the City: a Theoretical Analysis
... market. Regarding the first extension, unlike existing works (Zenou, 2011; Zenou, 2008), we do not consider the informal sector to be a residual sector or a buffer where rural-urban migrants queue for formal jobs. In ...
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Atomic spectra calculations for fusion plasma engineering using a solvable model potential
... Highly charged ions play a crucial role in magnetic fusion plasmas given that they are used for many diagnostic purposes in magnetic fusion research [10]. These plasmas are excellent sources for producing highly charged ...
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Continuum coupling in one-dimensional scattering using a transformed harmonic oscillator basis
... performed calculations for other values of the coupling strength, and we find that the convergence of the THO scattering calculations is very good except for the cases in which both the coupling strength is ...
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Theoretical approaches and evidence of NELM
... We departure from combining two theoretical approaches: New Economics of La- bor migration –NELM– and Relative Deprivation –RD–. In order to understand migration, NELM and RD examine the incentives and ...
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State tax control strategies: Theoretical aspects
... The aim of this article is the justification for the benefits of tax control in modern conditions of society development, based simultaneously on coercion, service, credibility and partnership. The study includes ...
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Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New Eu(II)‐Based Phosphor
... emission peak between 475 nm 25 and 479 nm, 26 according to different syntheses. This work started from the idea of predicting a new phosphor completely from first principles using ab initio calculations and ...
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Insight into cis to trans olefin isomerisation catalysed by group 4 and 6 cyclopentadienyl compounds
... transition structures were characterised by harmonic frequency analysis at the same level. The energies reported in this work in- clude thermal and zero-point vibrational energy corrections (ZPVE) and are not scaled. The ...
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