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Publications from using NSCCS
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Publications from using the Service |
| P. Christian, G. Rajaraman, A. Harrison, J. J. W. McDouall, J. T. Raftery and R. E. P. Winpenny, "Structural, magnetic and DFT studies of a hydroxide-bridged {Cr-8} wheel", J. Chem. Soc. Dalton Trans., 10, 1511-1512, 2004. |
| A. J. Bell and T. G. Wright, "Experimental and theoretical studies on the complex formed between H2S and O-2(-)", J. Phys. Chem. A, 108, 10486 - 10490, 2004. |
| A. J. Bell and T. G. Wright, "Structures and binding energies of O-2(-)center dot H2O and O-2 center dot H2O", Phys. Chem. Chem. Phys., 6, 4385 - 4390, 2004. |
| S. C. Pellegrinet, M. A. Silva, and J. M. Goodman, "A promising enantioselective Diels-Alder dienophile by computer-assisted rational design: 2,5-diphenyl-1-vinyl-borolane", J. Comp. Aided Mol. Design, 18, 209 - 214, 2004. |
| A. C. Tanczos, R. A. Palmer, B. Potter, J. Saldanha and B. J. Howlin, "Agonist Binding in the Rat Muscarinic Receptor: A Study by Docking and X-ray Crystallography", Computational Biology and Chemistry, 28, 375 - 385, 2004. |
| B. Gaertner, H.-J. Himmel, V. A. Macrae, A. J. Downs and T. M. Greene, "Matrix Reactivity of Al and Ga Atoms (M) in the Presence of Silane: Generation and Characterization of the h2-Coordinated Complex M.SiH4, the Insertion Product HMSiH3, and the M(I) Species MSiH3 in a Solid Argon Matrix", Chem. Eur. J., 10, 3430, 2004. |
| V. Vullo, T. N. Danks and G. Wagner, "Cycloaddition of Benzonitrile Oxide to Acetonitrile, Propyne and Propene - A Theoretical Study of the Reaction Mechanism and Regioselectivity", Eur. J. Org. Chem., 9, 2046 - 2052, 2004. |
| J.-L. Carréon-Macedo and J. N. Harvey, "Do spin state changes matter in organometallic chemistry? A computational study", J. Am. Chem. Soc., 126, 5789, 2004. |
| J. P. McNamara, H. Abdel-Aal, A. Muslim, H. Wang, M. Mohr, I. H. Hillier and R. A. Bryce, "Towards a Quantum Chemical Force Field for Carbohydrates: A Reparametrized Semi-empirical Approach", Chem. Phys. Lett., 394, 429 - 436, 2004. |
| L. F. Jones, G. Rajaraman, J. Brockman, M. Murugesu, C. E. Sanudo, J. Raftery, S. J. Teat, W. Wernsdorfer, G. Christou, E. K. Brechin and D. Collison, "New routes to polymetallic clusters: Fluoride-based tri-, deca-, and hexaicosametallic MnIII clusters and their magnetic properties", Chem. Eur. J., 10, 5180 - 5194, 2004. |