Details of Grant 

EPSRC Reference:	GR/S51059/01
Title:	New Challenges in Computational Transition Metal Chemistry
Principal Investigator:	Harvey, Professor JN
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Bristol
Scheme:	Advanced Fellowship (Pre-FEC)
Starts:	01 October 2003	Ends:	30 September 2008	Value (£):	220,852
EPSRC Research Topic Classifications:	Co-ordination Chemistry
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:	Panel Date Panel Name Outcome 24 Apr 2003 Chemistry Fellowships Sift Panel 2003 Deferred 20 May 2003 Chemistry Advanced Fellowships Interview Panel Deferred
Summary on Grant Application Form
The transition metals (TMs) are fascinating elements, which play an important role in many industrial and biochemical catalytic processes. Understanding catalytic reaction mechanisms is important for designing improved catalysts or If awarded a Fellowship, I will develop and use computational methods to address challenging mechanistic question TM chemistry. In the short and medium term, I plan to work on two topical problems: (a) How does the spin state of organometallic and bioinorganic TM compounds impact upon their reactivity? I will use and extend the general paradigm of surface crossing to answer this question for systems such as iron-based polymerisation catalysts, myoglobin an( related haem proteins, and iron oxidases. (b) How does catalyst structure affect activity and selectivity? So far, computations only provide indirect responses to this traditional question of physical organometallic chemistry; I will automated methods to generate and analyse large datasets of computational results to provide more general insigt the longer term, I expect to use my knowledge of the electronic structure of transition metals to address new challenges in organometallic catalysis and biochemistry; with a special attention to non-adiabatic chemistry and to structure-ac relationships.
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Organisation Website:	http://www.bris.ac.uk