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Publications from using the Service

K. Kubiak and P.A. Mulheran, "Molecular Dynamics Simulations of Hen Egg White Lysozyme Adsorption at a Charged Solid Surface", J. Phys. Chem. B, 113, 12189-12200, 2009.

C. S. Porro, D.Kumar and S. P. de Visser, "Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(I) oxidation state", Phys. Chem. Chem. Phys., 11, 10219-10226, 2009.

D. Kumar, L. Tahsini, S. P. de Visser, H. Y. Kang, S. J. Kim and W. Nam, "Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450", J. Phys. Chem. A, 113, 11713–11722, 2009.

G. H. Booth, A. J. W. Thom and A. Alavi, "Fermion Monte Carlo without fixed nodes: a Game of Life, death and annihilation in Slater Determinant space ", J. Chem. Phys., 131, art no. 054106, 2009.

J. A. Platts and K. Gkionis, "NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies", Phys. Chem. Chem. Phys., 11, 10331-10339, 2009.

K. Gkionis and J. A. Platts, "QM/MM investigation into binding of square-planar platinum complexes to DNA fragments", J. Biol. Inorg. Chem., 14, 1165-1174, 2009.

J. G. Hill and J. A. Platts, "Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids", Chem. Phys. Lett., 479, 279-283, 2009.

T. P. M. Goumans, W. A. Brown, C. R. A. Catlow, J. Kästner and P. Sherwood, "An embedded cluster study of the formation of water on interstellar dust grains", Phys. Chem. Chem. Phys., 11, 5431-5436, 2009.

T. P. M. Goumans, C. R. A. Catlow and W. A. Brown, "Formation of H2 on an olivine surface: a computational study", Mon. Not. Royal Astron. Soc., 393, 1403-1407, 2009.

R. J. Plowright, M. J. Watkins, A. M. Gardner, C. D. Withers, T. G. Wright and W. H. Breckenridge, "Electronic spectroscopy of the Au-Xe complex", Phys. Chem. Chem. Phys., 11, 1539-1550, 2009.

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