This thesis presents a number of largely independent forays into developing an understanding of the unique chemistry of transition metal clusters. The first chapter of this thesis represents an initial foray into mapping the chemical reactivity of transition metal clusters - a monumental task that will doubtless continue for some time. The small slice undertaken in this work investigates the reactivity with CO of a series of the smallest possible metal clusters; 4d (Nb - Ag) homonuclear metal trimers. In Chapter 2, two known transition metal clusters were studied using CASSCF (MCSCF) and MRCI methods, only to find that DFT methods provided more accurate Ionisation Potentials (IPs). Thus Chapter 3 was devoted to optimising a density functional to predict IPs. As clusters get larger, the number of possible structures grows rapidly too large for human intuition to handle, thus Chapter 4 is devoted to the use of an automated stochastic algorithm, “Kick”, for structure elucidation. Chapter 5 improves on this algorithm, by permitting chemically sensible molecular fragments to be defined and used. Chapter 6 then comes full circle and uses the new Kick algorithm to investigate the reaction of CO with a series of mono-substituted niobium tetramers (i.e. Nb₃X). / http://proxy.library.adelaide.edu.au/login?url= http://library.adelaide.edu.au/cgi-bin/Pwebrecon.cgi?BBID=1350246 / Thesis (Ph.D.) - University of Adelaide, School of Chemistry and Physics, 2009

"September 2002" / Includes as appendix: a list of publications by the author arising from this work; and, copies of some published journal articles / Includes bibliographical references. / [12], 209 leaves, [35] pages : ill. ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / Describes the synthesis, properties and reactions of transition metal complexes containing poly-ynyl ligands / Thesis (Ph.D.)--University of Adelaide, Dept. of Chemistry, 2002

Thesis (Ph.D.)--Tufts University, 1998 . / Adviser: Yaacov Shapira. Submitted to the Dept. of Physics. Includes bibliographical references. Access restricted to members of the Tufts University community. Also available via the World Wide Web;

Thesis (Ph.D.)--University of Tulsa, 1995. / Includes bibliographical references (leaves 197-214).

Thesis (M.S.)--University of North Texas, Dec., 2007. / Title from title page display. Includes bibliographical references.

Diss. (sammanfattning) Uppsala : Univ., 2003. / Härtill 12 uppsatser.

Thesis (Ph.D.) -- University of Adelaide, Dept. of Physical and Inorganic Chemistry, 1980. / Typescript (photocopy).

Thesis (Ph.D.) -- University of Adelaide, Dept. of Physical and Inorganic Chemistry, 1984. / Typescript (photocopy). 2 microfiche in end pocket.

Thesis (Ph.D.)--University of Adelaide, Dept. of Physical and Inorganic Chemistry, 1967. / "January 1967." Includes bibliographical references.

Thesis (Ph.D.)--University of Adelaide, Dept. of Chemistry, 2002. / "September 2002" Includes as appendix: a list of publications by the author arising from this work; and, copies of some published journal articles. Includes bibliographical references.