Papers by Mohanned Al-Anber
Bookmarks Related papers MentionsView impact
The Carbon Nanotubes as an Environmental Filter for carbon dioxide:
Bookmarks Related papers MentionsView impact
Revista Cubana de Química, 2016
The quantum calculations (MINDO/3) performed on the structural properties of the CNTs upon adsorp... more The quantum calculations (MINDO/3) performed on the structural properties of the CNTs upon adsorption of several glycine and butyric acid radicals. The N-centered glycine and the butyric acid (C1-centered) radicals have most stable complexes with CNT.The diameter and length of the CNT on the anti-binding energies between these two biomolecules with the CNTs show a decrease as the CNT diameter increases while the binding energies increase with CNT length increase. The N-centered glycine radicals prefer to bond at the end of the CNTs while the fatty acid molecules prefer that at the middle of the inside surface of the CNT. Keyword: nanotubes, semi-empirical methods, interaction, biomolecules.
Bookmarks Related papers MentionsView impact
Revista Boliviana de Quimica, 2016
The thermodynamic functions to test the ZnO nanotubes building were investigated by the semi-empi... more The thermodynamic functions to test the ZnO nanotubes building were investigated by the semi-empirical method PM6 calculations. It was found that the priority to build tetragonal ZnO nanotubes is by tetragonal periodic units (I) and that tetragonal ZnO nanotubes with a N=4 length were more favourable than those constructed by the tetragonal periodic units and than those of one layer (I). Also, hexagonal ZnO nanotubes, which were built from the hexagonal periodic unit (VI), were more spontaneous since they have more spontaneity than the tetragonal ZnO nanotubes. The added part (II) to build the diameters of ZnO nanotubes was the most favourable. It was established that the entropy didn't have a real influence on these building processes.
Bookmarks Related papers MentionsView impact
Revista Cubana De Fisica, Dec 15, 2013
Bookmarks Related papers MentionsView impact
Bookmarks Related papers MentionsView impact
Bookmarks Related papers MentionsView impact
Orbital: The Electronic Journal of Chemistry, Jul 1, 2014
Bookmarks Related papers MentionsView impact
Modelling of the quantum interaction properties of glycine radicals on the surface of the single ... more Modelling of the quantum interaction properties of glycine radicals on the surface of the single walled magnesium oxide nanotubes (MgONTs) is investigated by MINDO/d 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 C atoms. The effects of the diameter–length characteristics of the MgONT on binding of the amino acid have been studied. Our results suggested that the binding energy is higher as the MgONT diameter increases, while as the MgONT length increases, the binding energy initially decreases. The N2-centered glycine radicals prefer to bond within the region (in and near the middle) of the MgONT. There is ability of interaction of two radicals of glycine on the surface of the MgONT.
Bookmarks Related papers MentionsView impact
The nature of the quantum interaction properties between the carbon dioxide with the single walle... more The nature of the quantum interaction properties between the carbon dioxide with the single walled carbon nanotubes surface is investigated by PM3 calculations. We have studied the effect of the CNTs diameter, the carbon dioxide’s positions and its rotation characteristics inside the CNTs cavity. Our results suggest that the anti-binding energy is lower as the CNT diameter increases, and naturally the carbon dioxide can’t enter inside the CNTs cavity without external operator. The axis of CO₂ molecules and the CNT parallel as CO₂ enter into the CNT.
Bookmarks Related papers MentionsView impact
Journal of Scientific Research, 2012
The pyridine interact with two nitrogenic bases (adenine and uracil) so that they may cause a sig... more The pyridine interact with two nitrogenic bases (adenine and uracil) so that they may cause a significant point mutation. The results of theoretical ab initio study on the hydrogen bonding energies of pyridine with the adenine and uracil are reported. The geometries of the local minima for all suggested cases were optimized with Restricted Hartree-Fock RHF/cc-pVDZ and then density functional B3LYP/cc-pVDZ. The geometrical parameters, relative stability, interaction energies and nature of hydrogen bonding energy are reported. Also, focus on the range of the hydrogen bonding energy and the flexibility of the rotation angle in the P:A¹ base pair have been investigated. Additionally, the influence of the hydrogen bonding energy with the dihedral angle between the two planes of the adenine and the pyridine in the P:A¹ pair are studied. The pyridine with the adenine and uracil may be classified as multi-point mutation. In general, enzymes may have three mechanisms to recorrect the error...
Bookmarks Related papers MentionsView impact
Acta Physica Polonica A, 2014
Bookmarks Related papers MentionsView impact
Scientific World, 2013
Bookmarks Related papers MentionsView impact
Journal of Macromolecular Science, Part B, 2011
Bookmarks Related papers MentionsView impact
International Journal of Green Nanotechnology, 2011
ABSTRACT Modeling of the quantum interaction properties of nitron radicals on the surface walls o... more ABSTRACT Modeling of the quantum interaction properties of nitron radicals on the surface walls of the single-walled carbon nanotubes is investigated by PM3 calculations. It is found that the interaction potential of the nitron radical (2) with the tubes results in stable ...
Bookmarks Related papers MentionsView impact
FIZIKA A (Zagreb), 2008
Bookmarks Related papers MentionsView impact
Polish Academy of Sciences, 2022
The molecular design of a donor-linker-acceptor based on triphenylamine as a donor group linked w... more The molecular design of a donor-linker-acceptor based on triphenylamine as a donor group linked with the acceptor cyanoacrylic acid via 2,2'-bithiophene as π-conjugation has been studied for a dye-sensitized solar cell. In this work, the dihedral angle between the donor or the acceptor group and the π-spacer has been rotated. The performance of the molecular design has been investigated computationally, using density functional theory at the B3LYP/6-311G(d,p) theory level, and the effect of tuning torsion angles on the parameters of the solar cells has been studied. To evaluate the effect of tuning torsion angles on photovoltaic properties, the HOMO and LUMO energy levels, optical bandgap energy, oscillator strength, light-harvesting efficiency, excited state lifetime, injection driving force, regeneration driving force, open-circuit voltage, and fill factor have been determined. The results reveal that the molecular design properties that result from the rotation of the dihedral angles can show excellent performance for DSSCs compared to the original dye molecule.
Bookmarks Related papers MentionsView impact
Editorial Universitaria de la Republica de Cuba, 2020
The study of linear and nonlinear optical properties of molecules
is essential for the design and... more The study of linear and nonlinear optical properties of molecules
is essential for the design and construction of new optical devices
that might be useful in electronic communication and photonic
treatments. Hence, we have determined related nonlinear properties
such as HOMO-LUMO, dipole moments, static polarizabilities,
the anisotropy of polarizability, and first hyperpolarizabilities with
the dihedral angles. Some dihedral angles can make switching
behaviours in the two components of dipole moment and
hyperpolarizability. The molecules with multi- torsional angles have
nonlinear properties different than those who has a single torsional
angle. The behaviours and results were compared with available
theoretical data determined from different computational methods.
Bookmarks Related papers MentionsView impact
AIP Publishing, 2023
Quantum parameters of the nonlinear optics, in general, depend on selecting the donor-acceptor si... more Quantum parameters of the nonlinear optics, in general, depend on selecting the donor-acceptor sites with anthracene. In this investigation, the dipole moment, polarizability, anisotropy of the polarizability and first-order were investigated using the Density Functional Theory (DFT/B3LYP/6-311G(d,p)). Also, the highest occupied molecular orbital energy level (EHOMO), the lowest unoccupied molecular orbital energy level (ELUMO), and the HOMO-LUMO energy gap (Eg) were studied. This study shows that the two structures (D10A5 and D10A4) have a large hyperpolarizability and would have possible utilization for the advancement of nonlinear optics devices.
Bookmarks Related papers MentionsView impact
Universidad Nacional de Colombia, Sede Medellín, 2023
Linear and nonlinear properties of isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione with th... more Linear and nonlinear properties of isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione with the five
phases were studied. The geometries of the isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione combination were
attained using density functional theory DFT/B3LYP/6-31G+(d,p). The calculated properties are static polarizability,
anisotropy of polarizability and first static hyperpolarizability at equilibrium geometry. In this article, the theoretical
design of NLO molecules is discussed. The results show that there is a good electronic transfer within this molecule,
and have a reasonably good propensity for nonlinear optical activity.
Bookmarks Related papers MentionsView impact
Uploads
Papers by Mohanned Al-Anber
is essential for the design and construction of new optical devices
that might be useful in electronic communication and photonic
treatments. Hence, we have determined related nonlinear properties
such as HOMO-LUMO, dipole moments, static polarizabilities,
the anisotropy of polarizability, and first hyperpolarizabilities with
the dihedral angles. Some dihedral angles can make switching
behaviours in the two components of dipole moment and
hyperpolarizability. The molecules with multi- torsional angles have
nonlinear properties different than those who has a single torsional
angle. The behaviours and results were compared with available
theoretical data determined from different computational methods.
phases were studied. The geometries of the isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione combination were
attained using density functional theory DFT/B3LYP/6-31G+(d,p). The calculated properties are static polarizability,
anisotropy of polarizability and first static hyperpolarizability at equilibrium geometry. In this article, the theoretical
design of NLO molecules is discussed. The results show that there is a good electronic transfer within this molecule,
and have a reasonably good propensity for nonlinear optical activity.
is essential for the design and construction of new optical devices
that might be useful in electronic communication and photonic
treatments. Hence, we have determined related nonlinear properties
such as HOMO-LUMO, dipole moments, static polarizabilities,
the anisotropy of polarizability, and first hyperpolarizabilities with
the dihedral angles. Some dihedral angles can make switching
behaviours in the two components of dipole moment and
hyperpolarizability. The molecules with multi- torsional angles have
nonlinear properties different than those who has a single torsional
angle. The behaviours and results were compared with available
theoretical data determined from different computational methods.
phases were studied. The geometries of the isoindoline-1,3-dione-fullerene-isoindoline-1,3-dione combination were
attained using density functional theory DFT/B3LYP/6-31G+(d,p). The calculated properties are static polarizability,
anisotropy of polarizability and first static hyperpolarizability at equilibrium geometry. In this article, the theoretical
design of NLO molecules is discussed. The results show that there is a good electronic transfer within this molecule,
and have a reasonably good propensity for nonlinear optical activity.