Nasrin Zeighami
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[ 1 ] - Doping finite-length carbon and boron nitride nanotubes with aluminium atom: A thermodynamic semiempirical investigation
The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...
[ 2 ] - Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...
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