Now showing items 1-6 of 6
Functionalization of single walled carbon nanotubes
Single walled carbon nanotubes (SWNTs) exhibit unique mechanical and physical properties and immediately after their discovery they were regarded as novel materials for future technologies. SWNTs are widely thought of as ...
Density functional theory of molecular conductivity
This thesis is about current-density functional theory. Current plays a role in three important types of physical systems: molecular electronic devices (MED), broken current-symmetry states of atoms and molecules, and ...
Collisional ionization studies of rubidium atoms and small halogenated molecules near reaction thresholds
An atomic supersonic beam of Rb (seeded in H 2 ) and a gas beam (organic molecules seeded in He or Ar) are crossed to investigate electron transfer reactions close to their energy thresholds, and to measure the electron ...
Study of single-walled carbon nanotube reactivity and applications of the functionalized species
Significant advancements have been made recently in the area of single-walled carbon nanotube (SWCNT) functionalization using diazonium salts. Specifically research using oleum and molten urea as the solvent has opened the ...
Correcting the Self-Interaction Error of Approximate Density Functionals
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self-interaction error (SIE), which is believed to be the cause of many of the failures of these approximations, such as poor ...
Part I. Cytochrome c oxidase active-site modeling: Synthesis and characterization of new unsymmetrical tris(imidazole- and pyridine-appended) picket-fence porphyrins and their metal complexes. Part II. Toward fullerene-based radiopharmaceuticals: High-yield neutron activation of endohedral holmium-165 metallofullerenes
Part I . Two new unsymmetrical picket-fence porphyrin ligands 1 and 2 and their metal complexes have been prepared as potentially improved structural models for the binuclear (Fe/Cu) Cytochrome c Oxidase (C c O) active ...