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Shakir D. Al-Saeedi

Bio: Shakir D. Al-Saeedi is an academic researcher from Thi Qar University. The author has contributed to research in topics: Hamiltonian (control theory) & Condensed matter physics. The author has an hindex of 1, co-authored 2 publications receiving 1 citations.

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TL;DR: In this article, the B3LYP-DFT approach was combined with the Stuttgart Dresden Triple Zeta ECPs (SDD) basis sets to looked at the electronic structures of oxaliplatinum.

1 citations

Journal ArticleDOI
TL;DR: In this paper , the Gibbs-Bogolyubov free energy function of a ferrimagnetic with mixed spin-3 and spin-5/2 for various magnetic crystal fields in the Blume-Capel model was evaluated.
Abstract: We study the molecular mean-field theory (MMFT) based on the Gibbs–Bogolyubov free energy function of a ferrimagnetic with mixed spin-3 and spin-5/2 for various magnetic crystal fields in the Blume–Capel model. We have evaluated the free energy depending on the trial Hamiltonian operator. By minimizing the free energy of the present system, we have obtained the characteristic features of the longitudinal magnetizations, compensation temperatures, and re-entrant behaviors in the ranges of low temperatures. In particular, we study the effect of magnetic anisotropies on the critical phenomena for the proposed model. The sublattice magnetization dependence of the free energy function has been discussed as well. Our results predict the existence of multiple spin compensation points in the disordered Blume–Capel system for a square lattice.
Journal ArticleDOI
TL;DR: Theoretical studies for calculating the molecular structure and electronic properties of Cyclohexane-1,2-diamine-oxalate-platinum metal complex by using density functional theory (DFT) for get electronic properties and time dependent density functional theories (TD-DFT), for get excited state with B3LYP-SDDbasis sets at the Gaussian 09 of programs.
Abstract: Theoretical studies for calculating the molecular structure and electronic properties of Cyclohexane-1,2-diamine-oxalate- platinum metal complex by using density functional theory (DFT) for get electronicproperties and time dependent density functional theory (TD-DFT) for get excited state with B3LYP-SDDbasis sets at the Gaussian 09 of programs. The electronic states of the system have been calculated dependon Koopmans’ theorem.The results showed that the excitation energies of oxaliplatinum lie in the UV region of electromagneticradiation with very high biological reactivity, where The absorption spectra of complex recorded withwavelength (344.69nm), oscillator strength (0.0002). From calculations of the HOMO - LUMO energies,energy gap, hardness and softness, all this results showed oxaliplatinum are more soft and can easily interactwith enzymes because the enzymes are big soft molecules. Thus, the optimized geometry shows a goodagreement with the experimental results.
Journal ArticleDOI
TL;DR: In this article , a molecular mean-field theory based on Gibbs-Bogoliubov free energy function of a ferrimagnetics mixed spin-3 and spin-5/2 Blume-Capel model with different magnetic crystal fields was investigated.
Abstract: In this research paper molecular mean-field theory (MMFT) has been investigated based on Gibbs-Bogoliubov free energy function of a ferrimagnetics mixed spin-3 and spin-5/2 Blume-Capel model with different magnetic crystal fields. The free energy of the proposed ferrimagnet has been evaluated depending on the trial Hamiltonian operator. Minimizing the free energy, one may induce characteristic features of the longitudinal magnetizations, phase transitions and spin compensation temperatures, in the ranges of low temperatures, respectively. In particular, we study the effect of crystal field domains on the critical phenomena for the proposed model. The sublattice magnetization dependence of free energy function has been discussed as well. Our results predict the existence of multiple spin compensation sites in the disordered Blume-Capel Ising system for a simple cubic lattice.

Cited by
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TL;DR: In this paper, the BAPMB molecule was synthesized and structurally characterized using the detailed DFT/B3LYP method with 6-311G (d, p) and SDD depended on the stable phase geometry of the molecule.

5 citations