Martin J. Paterson

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Rienk Eelkema1
Helen Mulvana1
Wouter E. Hendriksen1
Peter J Sadler1
1Rienk Eelkema
1Helen Mulvana
1Wouter E. Hendriksen
1Peter J Sadler
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We present a new approach to investigate how the photodynamics of an octahedral ruthenium(II) complex activated through two-photon absorption (TPA) differ from the equivalent complex activated through one-photon absorption (OPA). We photoactivated a Ru(II) polypyridyl complex containing bioactive monodentate ligands in the photodynamic therapy window(More)
We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and(More)
  • Thomas Y Cowie, Lorna Kennedy, Justyna M Żurek, Martin J Paterson, Magnus W P Bebbington
  • 2015
Crossed McMurry reactions of bifuran-or bithiophenedi-carbaldehydes with bipyrroledicarbaldehydes have been studied for the first time. Only those porphycenic macro-cycles derived from homocoupled McMurry products were formed. The results are explained by using both density functional theory and electron propagator computations to
Simultaneous control of the kinetics and thermodynamics of two different types of covalent chemistry allows pathway selectivity in the formation of hydrogelating molecules from a complex reaction network. This can lead to a range of hydrogel materials with vastly different properties, starting from a set of simple starting compounds and reaction conditions.(More)
The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N2 and of BH.(More)
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