Jaber Jahanbin Sardroodi
Molecular Simulation laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran|Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University Tabriz, Iran|Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University Tabriz, Iran
[ 1 ] - A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles
Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...
[ 2 ] - Theoretical computation of the quantum transport of zigzag mono-layer Graphenes with various z-direction widths
The quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium Green’s function method combined with density functional theory. The computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3V as bias voltage. The considered systems were composed from one-layer graphene sheets differing w...
[ 3 ] - Theoretical computation of the quantum transport of zigzag mono-layer Graphenes with various z-direction widths
The quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium Green’s function method combined with density functional theory. The computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3V as bias voltage. The considered systems were composed from one-layer graphene sheets differing w...
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