density functional theory (dft) calculations were performed to investigate the effects of a carbon nanotube (cnt) on the properties of the fluorouracil (f-uracil) anticancer drug. to achieve the purpose, a molecular model including both of f-uracil and cnt molecules was created to represent the cnt@f-uracil compound. the optimized parameters indicated that the new compound could show new proper...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...

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∗Received by the editors June 16, 2008; accepted for publication June 23, 2008; published electronically October 17, 2008. http://www.siam.org/journals/mms/7-2/72753.html †Department of Chemistry, New York University, New York, NY 10003 ([email protected]). ‡Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, CA 91125 ([email protected], [email protected]). §...

Ivan A. Larkin†and L. S. Levitov‡ †Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK ‡Center for Materials Science & Engineering, Physics Department, MIT, Cambridge, MA-02139 Abstract The incompressible Quantum Hall strip is sensitive to charging of localized states in the cyclotron gap. We study the effect of localized states by a density functional approach an...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. the mechanical properties of porous graphene such as its young’s modulus, poisson’s ratio and the bulk modulus as the determinative properties...

tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...