Skills (6)
Research experience
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Jan 2011–
Dec 2012Research: University of Basrah
University of BasrahIraq · Al Başrah
Other
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LanguagesArabic, English
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Scientific Memberships1- Iraqi Polymer Society.
2- The Japan Society of Applied Physics (JSAP).
3- International Society for Computational Biology (ISCB).
4- Molecular Physics Group (MPG), Dept. of Physics, College of Science, Basrah University.
Questions and Answers (37) View all
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Answer added in Condensed Matter20 Are there any ab initio methods to accurately estimate band gap in silicon?You must make balance between the correlation and exchange
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Question asked in Carbon NanotubesOpen How can I study the interaction of fullerene with ion of K(+1), Ca(++1), Na(+1), Mg(++1) respectively?What are the necessary parameters? Most of the research focuses on computing the binding energy.
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Answer added in Condensed Matter20 Are there any ab initio methods to accurately estimate band gap in silicon?try the methods in the ADF software
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Answer added in Condensed Matter20 Are there any ab initio methods to accurately estimate band gap in silicon?all the suggestion above I think are very well, but you can use ADF software is very good
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Answer added in Condensed Matter20 Are there any ab initio methods to accurately estimate band gap in silicon?Generally, the DFT methods such as B3LYP with base set 6-31G,..give very estimated the energy gap. also you can note the bases set if it is needed pol... [more]
Publications (10) View all
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Article: THEORETICAL MODEL OF CARBON NANOTUBES AS DELIVERY TO FLUOROURACIL (Anticancer)
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ABSTRACT: The quantum modeling interaction properties of fluorouracil radicals on the single walled carbon nanotubes surface is researched via MNDO/d calculations. We have studied the effect of diameter, length, position and rotational characteristics of CNT on binding fluorouracil. Our results suggest that the binding energy is lower as the CNT diameter increases, while as the CNT length increases the binding energy initially increases and then slightly increases.Revista Colombiana de Quimica 11/2012; 41(2):299-308. -
Article: Theoretical Semiempirical Study of the Biomolecules Interaction with Carbon Nanotubes
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ABSTRACT: Modeling of the quantum interaction properties of glycine radicals on the sidewalls of the single-walled carbon nanotubes (CNTs) is investigated by MINDO/3 (Modified Intermediate Neglect of Differential Overlap version 3) calculations. It is found that the interaction potential of the N-centered glycine radical with the tubes results in stable complexes when it reacts with the nitrogen atom (N2 centered) and metastable conformations with C2 atoms. We have studied the effect of the diameter–length characteristics of the CNT on binding the amino acid. Our results suggest that the binding energy is lower as the CNT diameter increases, while as the CNT length increases, the binding energy initially increases and then slightly fluctuates.Journal of Macromolecular Science Part B 12/2011; Part B(Vol. 50):2481-2487. · 0.74 Impact Factor -
Article: Stability of some Organophosphorus Pesticides in Water
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ABSTRACT: Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of organophosphorus pesticides compounds (dichlorvos, meinphos and parathion). The parathion is more stable, needs low heat of formation, and has more activity and low toxicity compared to the others. The strongest reactivity effect with LUMO was predicted for parathion bearing the benzene ring and sulfur atom of parathion. The molecule of water shows affects on HOMO and LUMO energies. The spatial distribution of HOMO and LUMO compresses and disappears around some atoms for each pesticide due to the water effect. We have been found that only the parathion spatial distribution extends and increases in HOMO and LUMO case. Dichlorvos was more hydrolysis in water. The magnetic field strength has attenuations on the binding energies between dichlorvos and water, while due to other pesticides there increases with the meinphos and parathion.Journal of Babylon University. 01/2011; 19(1):1. -
Article: Theoretical ab Initio Study the Hydrogen Bonding Nature of the A: T Base Pair
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ABSTRACT: The effect of applied external electric field on DNA occurs mostly at high field intensity. The results of the theoretical ab initio study on the applied electric field on A:T base pair components are reported. The geometries of the local minima were optimized at DFT level (B3LYP). The 6-31G(d, p) basis set was used. The geometrical parameters, relative stability, interaction energies and nature of hydrogen bonding energy are reported. Also, focus on the range of hydrogen bonding energy and the flexibility of the rotation angle between the A:T base pair. So that the electric field mutation may be able to be classified as multi-point mutation.International Journal of Pure and Applied Physics. 12/2011; -
Article: http://dx.doi.org/10.1080/00222348.2011.557004
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ABSTRACT: Modeling of the quantum interaction properties of glycine radicals on the sidewalls of the single-walled carbon nanotubes (CNTs) is investigated by MINDO/3 (Modified Intermediate Neglect of Differential Overlap version 3) calculations. It is found that the interaction potential of the N-centered glycine radical with the tubes results in stable complexes when it reacts with the nitrogen atom (N 2 centered) and metastable conformations with C 2 atoms. We have studied the effect of the diameter–length characteristics of the CNT on binding the amino acid. Our results suggest that the binding energy is lower as the CNT diameter increases, while as the CNT length increases, the binding energy initially increases and then slightly fluctuates.Journal of Macromolecular Science Part B 11/2011; 50(12):2481–2487. · 0.74 Impact Factor
