Show simple item record

dc.contributor.advisorKral, Petren_US
dc.contributor.authorBaskin, Artemen_US
dc.date.accessioned2014-10-28T19:52:01Z
dc.date.available2014-10-28T19:52:01Z
dc.date.created2014-08en_US
dc.date.issued2014-10-28
dc.date.submitted2014-08en_US
dc.identifier.urihttp://hdl.handle.net/10027/18991
dc.description.abstractWe use multiscale computational methods to describe: 1) electronic structure, conductivity, molecular sensing, and catalytic activity of nanoscale materials, and 2) self-assembly of colloidal nanoparticles with dipole-dipole, van der Waals, and other coupling mechanisms. First, we study electronic structure of porous nanocarbons with DFT-based methods. We use these first principle methods in combinations with QM/MM simulations to model electron transport through defective graphene grain boundaries and reveal the origin of their ultra-sensitivity to the molecular environment, observed experimentally. In the same manner, we disclose the origin of a superior performance of the bulk MoS2 in a CO2 reduction process. We also use numerous analytical methods to describe electron correlations in extended electronic image states around highly polarizable metallic nanodisks. Second, we consider the stabilization of clusters and lattices of spherical particles with permanent electric or magnetic dipole moments. Finally, we model with experimentalists the formation of unique helical superstructures from supperparamagnetic magnetite nanocubes at liquid-air interfaces in the presence of external magnetic field.en_US
dc.language.isoenen_US
dc.subjectporous nanocarbonsen_US
dc.subjectgraphene grain boundariesen_US
dc.subjectcarbon dioxide reductionen_US
dc.subjectcorrelated electronic image statesen_US
dc.subjectself-assembly of helical superstructuresen_US
dc.titleModeling of Nanoscale Systems: Electronic Properties and Self-Assemblyen_US
thesis.degree.departmentChemistryen_US
thesis.degree.disciplineChemistryen_US
thesis.degree.grantorUniversity of Illinois at Chicagoen_US
thesis.degree.levelDoctoralen_US
thesis.degree.namePhD, Doctor of Philosophyen_US
dc.type.genrethesisen_US
dc.contributor.committeeMemberSnee, Preston T.en_US
dc.contributor.committeeMemberMankad, Nealen_US
dc.contributor.committeeMemberJameson, Cynthiaen_US
dc.contributor.committeeMemberSalehi-Khojin, Aminen_US
dc.type.materialtexten_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record