| 1 |
The development of a PM3 parameter set to describe iron-sulfur proteins
Sundararajan M, McNamara JP, Hillier IH, Wang H, Burton NA
Chemical Physics Letters, 404(1-3), 9, 2005 |
| 2 |
Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach
McNamara JP, Muslim AM, Abdel-Aal H, Wang H, Mohr M, Hillier IH, Bryce RA
Chemical Physics Letters, 394(4-6), 429, 2004 |
| 3 |
Carbonyl-ene reactions catalyzed by bis(oxazoline) copper(II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT : PM3) studies
Morao M, McNamara JP, Hillier AH
Journal of the American Chemical Society, 125(3), 628, 2003 |
| 4 |
Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase
Tresadern G, McNamara JP, Mohr M, Wang H, Burton NA, Hillier IH
Chemical Physics Letters, 358(5-6), 489, 2002 |
| 5 |
Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods
McNamara JP, Hillier IH
Journal of Physical Chemistry A, 105(29), 7011, 2001 |
| 6 |
The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols
McNamara JP, Hillier IH
Chemical Physics Letters, 328(4-6), 492, 2000 |
| 7 |
Structure and reactivity of dinitrogen pentoxide in small water clusters studied by electronic structure calculations
McNamara JP, Hillier IH
Journal of Physical Chemistry A, 104(22), 5307, 2000 |
| 8 |
Exploration of the mechanism of the activation of ClONO2 by HCl in small water clusters using electronic structure methods
McNamara JP, Tresadern G, Hillier IH
Journal of Physical Chemistry A, 104(17), 4030, 2000 |
| 9 |
Exploration of the mechanism of the hydrolysis of chlorine nitrate in small water clusters using electronic structure methods
McNamara JP, Hillier IH
Journal of Physical Chemistry A, 103(36), 7310, 1999 |
