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Optimal Control Problem for a Conformable Fractional Heat Conduction Equation

100%
İskender Eroğlu B., Avcı D., Özdemir N.
Acta Physica Polonica A
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2017
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vol. 132
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issue 3
658-662
EN
This paper presents an optimal boundary temperature control of thermal stresses in a plate, based on time-conformable fractional heat conduction equation. The aim is to find the boundary temperature that takes thermal stress under control. The fractional Laplace and finite Fourier sine transforms are used to obtain the fundamental solution. Then the optimal control is held by successive iterations. Numerical results are depicted by plots produced by MATLAB codes.
2
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Structural and Spectroscopic Characterization of 1-(5-Bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties

100%
Tamer Ö., Avcı D., Atalay Y.
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vol. 126
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issue 3
679-688
EN
The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with C_{13}H_8BrNO_3S empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized on the ground state, its characterization was enhanced via IR, NMR and UV-vis spectroscopies. Conformational analysis was performed based on B3LYP level so as to find the stable conformers of BTNP. Electronic transitions were calculated, and the important contributions from the molecular orbitals to the electronic transitions were investigated. HOMO and LUMO energies were calculated, and obtained energies displayed that charge transfer occurs in BTNP. It was displayed that BTNP is an efficient NLO material due to the coplanar of phenyl-nitro group and carbonyl group. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through BTNP.
3
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Theoretical Investigation of N-Methyl-N'-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra

88%
Günay N., Tamer Ö., Kuzalic D., Avcı D., Atalay Y.
Acta Physica Polonica A
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2015
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vol. 127
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issue 3
701-710
EN
The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The ^{1}H and ^{13}C nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
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