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David Gallagher is Vice President and Director of Sales and Marketing for the CAChe Group of Fujitsu, based in Portland, Oregon, USA. He received his B.Sc. in chemistry at the University of Kent at Canterbury in England. His postgraduate research included Mass Spectrometry at the University of Kent and the synthesis of Cyclic Nitramines at the University of London.
He was one of the founding members of CAChe Scientific Inc. in 1989, and has continued to be involved with the CAChe product range initially as an employee of Tektronix, then Oxford Molecular and now Fujitsu, the current owner of the CAChe suite of products.
His most recent publications include the application of quantum chemistry descriptors with Quantitative Structure-Property Relationships (QSPR) to predict environmentally important properties such as organochlorine remediation rates and transport fate.
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| Workshop, 13.30-17.00, 3 July 2006, Chemistry Research Laboratory, Oxford University |
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Reaction Modelling and Prediction of Reaction Thermodynamics & Kinetics
Workshop Instructor: David Gallagher CAChe, BioSciences Group, Fujitsu
This hands-on workshop is designed primarily for experimental chemists who want to use computer-aided chemistry help guide and design their experimental work. The focus will be on modelling reactions on the computer, then analysing and interpreting results rather than the underlying theory. Both the qualitative and quantitative aspects of reaction modelling will be covered, from visualization of reaction paths to estimation of free energies of reactions. Visualization of a reaction path can provide a qualitative understanding of, for example, how a particular catalyst modifies the reaction, potentially enabling the design of better catalysts.
Graphical visualization of the various energy terms controlling the transition state (sterics, frontier orbitals, electrostatics) can provide new insights that may lead to improved yields. The student will be guided through a series of exercises to qualitatively estimate regioselectivity, visualize sterics, frontier molecular orbitals, Fukui indices, and electrostatics of a transition state, and plot and animate complete reaction paths. Quantitative estimation of thermodynamic and kinetic properties enable the prediction of relative reaction rates of competing reactions, ratios of products, and the effects of reaction conditions and catalysts, etc. The student will create models of some example reactions, then calculate their free energies and activation energies.
Participants will also take home: A free copy of Quantum CAChe for Windows.
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