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Publications from using the Service

M. A. Silva, S. C. Pellegrinet and J. M. Goodman, "Diels-Alder Reactions of Vinylboranes: A Computational Study on the Boron Substituent Effects", ARKIVOC, X, 556 - 565, 2003.

R. J. Baker, C. Jones and J. A. Platts, "Synthesis, structural and theoretical studies of an iron-gallium(I) heterocycle complex: Analogies with N-heterocyclic carbene chemistry", Dalton Trans., 19, 3673, 2003.

R. D. Allington, D. Attwood, I. Hamerton, J. N. Hay and B. J. Howlin, "New Force-Field Parameters for use in Molecular Simulations of s-Triazine and Cyanurate -containing Systems. 2- Application and Comparision with Different Simulation Methods", Polymer, 44, 793 - 799, 2003.

G. C. Lloyd-Jones, J. N. Harvey, P. Hodgson, M. Murray and R. L. Woodward, "Scalar coupling between the N-15 centres in methylated 1,8-diaminonaphthalenes and 1,6-diazacyclodecane: To what extent is (2H)J(NN) a reliable indicator of N-N distance?", Chem. Eur. J., 9, 4523 - 4535, 2003.

E. J. Feltham, R. H. Qadiri, E. E. H. Cottrill, P. A. Cook, J. P. Cole, G. G. Balint-Kurti and M. N. R. Ashfold, "Ketene photodissociation in the wavelength range 193-215 nm: The H atom production channel", J. Chem. Phys., 119, 6017 - 6031, 2003.

J. P. Cole and G. G. Balint-Kurti, "A statistical, ab initio, quantum mechanical study of the photolysis and final state distributions of singlet ketene", J. Chem. Phys, 119, 6003 - 6016, 2003.

A. S. Davies, W. O. George and S. T. Howard, "Ab initio and DFT computer studies of complexes of quaternary nitrogen cations - Trimethylammonium, tetramethylammonium, trimethylethylammonium, choline and acetylcholine with hydroxide, fluoride and chloride anions", Phys. Chem. Chem. Phys., 5, 4533 - 4540, 2003.

E. P. F. Lee, J. M. Dyke, F. T. Chau, W. K. Chow and D. K. W. Mok, "Reaction Enthalpies and Activation Energies of Two important Reactions in Flame Suppression by CF3Br", Chem. Phys. Lett., 376, 465 - 474, 2003.

S. Willitsch, J. M. Dyke and F. Merkt, "Generation and High-Resolution Photoelectron Spectroscopy of Small Organic Radicals in Cold Supersonic Expansions", Helv. Chim. Acta., 86, 1152 - 1166, 2003.

F. T. Chau, J. M. Dyke, E. P. F. Lee and D. K. W. Mok, "Franck-Condon simulations of photoelectron bands of Cl2O which include anharmonicity", J. Chem. Phys., 118, 4025 - 4036, 2003.

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